1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide

C110H114Cl4F6N10O21 — CID 163567642

About 1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide

1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide (PubChem CID 163567642) has the molecular formula C110H114Cl4F6N10O21 and a molecular weight of 2167.97 g/mol. Its IUPAC name is 1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide
• PubChem CID: 163567642
• Molecular Formula: C110H114Cl4F6N10O21
• Molecular Weight: 2167.97 g/mol
• Exact Mass: 2164.68
• IUPAC Name: 1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide
• SMILES: CC(F)(F)Oc1ccc(C(=O)NC23CCC(NC(=O)[C@@H]4CC(=O)c5cc(Cl)ccc5O4)(CC2)CC3)nc1.CC(F)(F)Oc1ccc(C(=O)NC23CCC(NC(=O)[C@H]4CC(=O)c5cc(Cl)ccc5O4)(CC2)CC3)nc1.Cc1ccc(OCC(=O)NC23CC(CC(=O)C4CC(NC5(C(=O)O)CC5)c5cc(Cl)ccc5O4)(C2)C3)cc1F.Cc1ccc(OCC(=O)NC23CC(CC(=O)C4CC(NC5CC(O)C5)c5cc(Cl)ccc5O4)(C2)C3)cc1F
• InChI: InChI=1S/C29H30ClFN2O6.C29H32ClFN2O5.2C26H26ClF2N3O5/c1-16-2-4-18(9-20(16)31)38-12-25(35)33-28-13-27(14-28,15-28)11-22(34)24-10-21(32-29(6-7-29)26(36)37)19-8-17(30)3-5-23(19)39-24;1-16-2-4-20(9-22(16)31)37-12-27(36)33-29-13-28(14-29,15-29)11-24(35)26-10-23(32-18-7-19(34)8-18)21-6-17(30)3-5-25(21)38-26;2*1-24(28,29)37-16-3-4-18(30-14-16)22(34)31-25-6-9-26(10-7-25,11-8-25)32-23(35)21-13-19(33)17-12-15(27)2-5-20(17)36-21/h2-5,8-9,21,24,32H,6-7,10-15H2,1H3,(H,33,35)(H,36,37);2-6,9,18-19,23,26,32,34H,7-8,10-15H2,1H3,(H,33,36);2*2-5,12,14,21H,6-11,13H2,1H3,(H,31,34)(H,32,35)/t;;2*21-,25?,26?/m..10/s1
• InChIKey: FWOKSGKDWCQIDP-OJEKPRPTSA-N
• XLogP: 17.34
• TPSA: 424.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2167.97
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide?

The IUPAC name of 1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide (CID 163567642) is 1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide.

What is the SMILES notation for 1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide?

The canonical SMILES for 1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide is CC(F)(F)Oc1ccc(C(=O)NC23CCC(NC(=O)[C@@H]4CC(=O)c5cc(Cl)ccc5O4)(CC2)CC3)nc1.CC(F)(F)Oc1ccc(C(=O)NC23CCC(NC(=O)[C@H]4CC(=O)c5cc(Cl)ccc5O4)(CC2)CC3)nc1.Cc1ccc(OCC(=O)NC23CC(CC(=O)C4CC(NC5(C(=O)O)CC5)c5cc(Cl)ccc5O4)(C2)C3)cc1F.Cc1ccc(OCC(=O)NC23CC(CC(=O)C4CC(NC5CC(O)C5)c5cc(Cl)ccc5O4)(C2)C3)cc1F.

What is the InChIKey of 1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide?

The InChIKey is FWOKSGKDWCQIDP-OJEKPRPTSA-N. The full InChI is InChI=1S/C29H30ClFN2O6.C29H32ClFN2O5.2C26H26ClF2N3O5/c1-16-2-4-18(9-20(16)31)38-12-25(35)33-28-13-27(14-28,15-28)11-22(34)24-10-21(32-29(6-7-29)26(36)37)19-8-17(30)3-5-23(19)39-24;1-16-2-4-20(9-22(16)31)37-12-27(36)33-29-13-28(14-29,15-29)11-24(35)26-10-23(32-18-7-19(34)8-18)21-6-17(30)3-5-25(21)38-26;2*1-24(28,29)37-16-3-4-18(30-14-16)22(34)31-25-6-9-26(10-7-25,11-8-25)32-23(35)21-13-19(33)17-12-15(27)2-5-20(17)36-21/h2-5,8-9,21,24,32H,6-7,10-15H2,1H3,(H,33,35)(H,36,37);2-6,9,18-19,23,26,32,34H,7-8,10-15H2,1H3,(H,33,36);2*2-5,12,14,21H,6-11,13H2,1H3,(H,31,34)(H,32,35)/t;;2*21-,25?,26?/m..10/s1.

What are the key properties of 1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide?

1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide has a molecular weight of 2167.97 g/mol, XLogP of 17.34, 31 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-chloro-2-[2-[3-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetyl]-3,4-dihydro-2H-chromen-4-yl]amino]cyclopropane-1-carboxylic acid;N-[3-[2-[6-chloro-4-[(3-hydroxycyclobutyl)amino]-3,4-dihydro-2H-chromen-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]-2-(3-fluoro-4-methylphenoxy)acetamide;N-[4-[[(2S)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide;N-[4-[[(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1,1-difluoroethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 163567642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).