N-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide

C36H44FN5O3 — CID 71019698

IUPACN-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide
SMILESCOc1cccc(C(=O)NC2CC3CCCN(c4ccc(C(=O)NC(C)c5ccc(C6CCNCC6)cc5F)cn4)C3C2)c1C
InChIInChI=1S/C36H44FN5O3/c1-22-29(7-4-8-33(22)45-3)36(44)41-28-18-26-6-5-17-42(32(26)20-28)34-12-10-27(21-39-34)35(43)40-23(2)30-11-9-25(19-31(30)37)24-13-15-38-16-14-24/h4,7-12,19,21,23-24,26,28,32,38H,5-6,13-18,20H2,1-3H3,(H,40,43)(H,41,44)
InChIKeyNZPAFXNAQZKEEF-UHFFFAOYSA-N
MW613.78 g/mol
LogP5.67
Rot. Bonds8

About N-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide

N-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide (PubChem CID 71019698) has the molecular formula C36H44FN5O3 and a molecular weight of 613.78 g/mol. Its IUPAC name is N-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide
PubChem CID71019698
Molecular FormulaC36H44FN5O3
Molecular Weight613.78 g/mol
Exact Mass613.34
IUPAC NameN-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide
SMILESCOc1cccc(C(=O)NC2CC3CCCN(c4ccc(C(=O)NC(C)c5ccc(C6CCNCC6)cc5F)cn4)C3C2)c1C
InChIInChI=1S/C36H44FN5O3/c1-22-29(7-4-8-33(22)45-3)36(44)41-28-18-26-6-5-17-42(32(26)20-28)34-12-10-27(21-39-34)35(43)40-23(2)30-11-9-25(19-31(30)37)24-13-15-38-16-14-24/h4,7-12,19,21,23-24,26,28,32,38H,5-6,13-18,20H2,1-3H3,(H,40,43)(H,41,44)
InChIKeyNZPAFXNAQZKEEF-UHFFFAOYSA-N
XLogP5.67
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide (CID 71019698) is N-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide is COc1cccc(C(=O)NC2CC3CCCN(c4ccc(C(=O)NC(C)c5ccc(C6CCNCC6)cc5F)cn4)C3C2)c1C.
What is the InChIKey of N-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide?
The InChIKey is NZPAFXNAQZKEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN5O3/c1-22-29(7-4-8-33(22)45-3)36(44)41-28-18-26-6-5-17-42(32(26)20-28)34-12-10-27(21-39-34)35(43)40-23(2)30-11-9-25(19-31(30)37)24-13-15-38-16-14-24/h4,7-12,19,21,23-24,26,28,32,38H,5-6,13-18,20H2,1-3H3,(H,40,43)(H,41,44).
What are the key properties of N-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide?
N-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide has a molecular weight of 613.78 g/mol, XLogP of 5.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-4-piperidin-4-ylphenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 71019698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).