5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide

C30H29F2N3O2 — CID 121332499

IUPAC5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2)cc1F
InChIInChI=1S/C30H29F2N3O2/c1-18(19-3-5-20(6-4-19)24-13-14-33-27-11-9-23(31)16-25(24)27)35-30(36)28-10-7-22(17-34-28)21-8-12-29(37-2)26(32)15-21/h7-20H,3-6H2,1-2H3,(H,35,36)/t18-,19?,20?/m1/s1
InChIKeyINPBDNNHBMDIJZ-XEVCZEQESA-N
MW501.58 g/mol
LogP6.68
Rot. Bonds6

About 5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide

5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide (PubChem CID 121332499) has the molecular formula C30H29F2N3O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide
PubChem CID121332499
Molecular FormulaC30H29F2N3O2
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2)cc1F
InChIInChI=1S/C30H29F2N3O2/c1-18(19-3-5-20(6-4-19)24-13-14-33-27-11-9-23(31)16-25(24)27)35-30(36)28-10-7-22(17-34-28)21-8-12-29(37-2)26(32)15-21/h7-20H,3-6H2,1-2H3,(H,35,36)/t18-,19?,20?/m1/s1
InChIKeyINPBDNNHBMDIJZ-XEVCZEQESA-N
XLogP6.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide (CID 121332499) is 5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide is COc1ccc(-c2ccc(C(=O)N[C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)nc2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide?
The InChIKey is INPBDNNHBMDIJZ-XEVCZEQESA-N. The full InChI is InChI=1S/C30H29F2N3O2/c1-18(19-3-5-20(6-4-19)24-13-14-33-27-11-9-23(31)16-25(24)27)35-30(36)28-10-7-22(17-34-28)21-8-12-29(37-2)26(32)15-21/h7-20H,3-6H2,1-2H3,(H,35,36)/t18-,19?,20?/m1/s1.
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide?
5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 121332499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).