6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide

C28H35ClF2N4O4 — CID 87201053

IUPAC6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1C(C)(C)O)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)F)cn1
InChIInChI=1S/C28H35ClF2N4O4/c1-27(2,38)21-11-17(29)6-9-22(21)39-28(3,4)26(37)34-18-12-19-7-8-20(13-18)35(19)24-10-5-16(14-32-24)25(36)33-15-23(30)31/h5-6,9-11,14,18-20,23,38H,7-8,12-13,15H2,1-4H3,(H,33,36)(H,34,37)/t18?,19-,20+
InChIKeyDVBFTBKJINIRPU-IHWFROFDSA-N
MW565.06 g/mol
LogP4.43
Rot. Bonds9

About 6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide

6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide (PubChem CID 87201053) has the molecular formula C28H35ClF2N4O4 and a molecular weight of 565.06 g/mol. Its IUPAC name is 6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide
PubChem CID87201053
Molecular FormulaC28H35ClF2N4O4
Molecular Weight565.06 g/mol
Exact Mass564.23
IUPAC Name6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide
SMILESCC(C)(Oc1ccc(Cl)cc1C(C)(C)O)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)F)cn1
InChIInChI=1S/C28H35ClF2N4O4/c1-27(2,38)21-11-17(29)6-9-22(21)39-28(3,4)26(37)34-18-12-19-7-8-20(13-18)35(19)24-10-5-16(14-32-24)25(36)33-15-23(30)31/h5-6,9-11,14,18-20,23,38H,7-8,12-13,15H2,1-4H3,(H,33,36)(H,34,37)/t18?,19-,20+
InChIKeyDVBFTBKJINIRPU-IHWFROFDSA-N
XLogP4.43
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.06
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide (CID 87201053) is 6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide is CC(C)(Oc1ccc(Cl)cc1C(C)(C)O)C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)NCC(F)F)cn1.
What is the InChIKey of 6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide?
The InChIKey is DVBFTBKJINIRPU-IHWFROFDSA-N. The full InChI is InChI=1S/C28H35ClF2N4O4/c1-27(2,38)21-11-17(29)6-9-22(21)39-28(3,4)26(37)34-18-12-19-7-8-20(13-18)35(19)24-10-5-16(14-32-24)25(36)33-15-23(30)31/h5-6,9-11,14,18-20,23,38H,7-8,12-13,15H2,1-4H3,(H,33,36)(H,34,37)/t18?,19-,20+.
What are the key properties of 6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide?
6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide has a molecular weight of 565.06 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,5R)-3-[[2-[4-chloro-2-(2-hydroxypropan-2-yl)phenoxy]-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-(2,2-difluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 87201053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).