4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide

C28H33F2N5O3 — CID 67402897

IUPAC4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide
SMILESCc1cc(C(N)=O)c(NC(C)C(F)F)cc1C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)C2CC2)cn1
InChIInChI=1S/C28H33F2N5O3/c1-14-9-22(27(31)37)23(33-15(2)26(29)30)12-21(14)28(38)34-18-10-19-6-7-20(11-18)35(19)24-8-5-17(13-32-24)25(36)16-3-4-16/h5,8-9,12-13,15-16,18-20,26,33H,3-4,6-7,10-11H2,1-2H3,(H2,31,37)(H,34,38)/t15?,18?,19-,20+
InChIKeyCGNJOWCJFUUARK-ZPEMIIMYSA-N
MW525.60 g/mol
LogP4.08
Rot. Bonds9

About 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide

4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide (PubChem CID 67402897) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide
PubChem CID67402897
Molecular FormulaC28H33F2N5O3
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC Name4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide
SMILESCc1cc(C(N)=O)c(NC(C)C(F)F)cc1C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)C2CC2)cn1
InChIInChI=1S/C28H33F2N5O3/c1-14-9-22(27(31)37)23(33-15(2)26(29)30)12-21(14)28(38)34-18-10-19-6-7-20(11-18)35(19)24-8-5-17(13-32-24)25(36)16-3-4-16/h5,8-9,12-13,15-16,18-20,26,33H,3-4,6-7,10-11H2,1-2H3,(H2,31,37)(H,34,38)/t15?,18?,19-,20+
InChIKeyCGNJOWCJFUUARK-ZPEMIIMYSA-N
XLogP4.08
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide (CID 67402897) is 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide is Cc1cc(C(N)=O)c(NC(C)C(F)F)cc1C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)C2CC2)cn1.
What is the InChIKey of 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide?
The InChIKey is CGNJOWCJFUUARK-ZPEMIIMYSA-N. The full InChI is InChI=1S/C28H33F2N5O3/c1-14-9-22(27(31)37)23(33-15(2)26(29)30)12-21(14)28(38)34-18-10-19-6-7-20(11-18)35(19)24-8-5-17(13-32-24)25(36)16-3-4-16/h5,8-9,12-13,15-16,18-20,26,33H,3-4,6-7,10-11H2,1-2H3,(H2,31,37)(H,34,38)/t15?,18?,19-,20+.
What are the key properties of 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide?
4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide has a molecular weight of 525.60 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R,5S)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-(1,1-difluoropropan-2-ylamino)-5-methylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 67402897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).