N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

C29H30ClFN4O3 — CID 25268820

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
SMILESCOc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCc3c(F)cccc3Cl)cn2)c1C
InChIInChI=1S/C29H30ClFN4O3/c1-17-22(5-3-8-26(17)38-2)29(37)34-19-13-20-10-11-21(14-19)35(20)27-12-9-18(15-32-27)28(36)33-16-23-24(30)6-4-7-25(23)31/h3-9,12,15,19-21H,10-11,13-14,16H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyBCUJSOJPBRYDNW-UHFFFAOYSA-N
MW537.04 g/mol
LogP5.05
Rot. Bonds7

About N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (PubChem CID 25268820) has the molecular formula C29H30ClFN4O3 and a molecular weight of 537.04 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
PubChem CID25268820
Molecular FormulaC29H30ClFN4O3
Molecular Weight537.04 g/mol
Exact Mass536.20
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
SMILESCOc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCc3c(F)cccc3Cl)cn2)c1C
InChIInChI=1S/C29H30ClFN4O3/c1-17-22(5-3-8-26(17)38-2)29(37)34-19-13-20-10-11-21(14-19)35(20)27-12-9-18(15-32-27)28(36)33-16-23-24(30)6-4-7-25(23)31/h3-9,12,15,19-21H,10-11,13-14,16H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyBCUJSOJPBRYDNW-UHFFFAOYSA-N
XLogP5.05
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (CID 25268820) is N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is COc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCc3c(F)cccc3Cl)cn2)c1C.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?
The InChIKey is BCUJSOJPBRYDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O3/c1-17-22(5-3-8-26(17)38-2)29(37)34-19-13-20-10-11-21(14-19)35(20)27-12-9-18(15-32-27)28(36)33-16-23-24(30)6-4-7-25(23)31/h3-9,12,15,19-21H,10-11,13-14,16H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide has a molecular weight of 537.04 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 25268820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).