5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

C29H30F2N4O3 — CID 58073186

IUPAC5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C29H30F2N4O3/c30-22-4-1-20(2-5-22)18-34-14-11-24(12-15-34)33-28(36)27-10-3-21(17-32-27)29(37)35-16-13-26(19-35)38-25-8-6-23(31)7-9-25/h1-10,17,24,26H,11-16,18-19H2,(H,33,36)/t26-/m0/s1
InChIKeyJZOSWLKELUSKPW-SANMLTNESA-N
MW520.58 g/mol
LogP4.05
Rot. Bonds7

About 5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 58073186) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is 5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
PubChem CID58073186
Molecular FormulaC29H30F2N4O3
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)C2)cn1
InChIInChI=1S/C29H30F2N4O3/c30-22-4-1-20(2-5-22)18-34-14-11-24(12-15-34)33-28(36)27-10-3-21(17-32-27)29(37)35-16-13-26(19-35)38-25-8-6-23(31)7-9-25/h1-10,17,24,26H,11-16,18-19H2,(H,33,36)/t26-/m0/s1
InChIKeyJZOSWLKELUSKPW-SANMLTNESA-N
XLogP4.05
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenoxypyridine-3-carboxamide
CID 9870203
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
CID 20646995
6-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-6H-pyrrolo[3,4-b]pyridine-5,7-dione
CID 44431192
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methylene]cyclohexyl]-pyridine-3-carboxamide
CID 89463724
N-[(1Z)-1-(furan-2-yl)-3-oxo-3-{[2-(pyridin-2-yl)ethyl]amino}prop-1-en-2-yl]benzamide
CID 5765256
4-(4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamido)-2-fluorophenoxy)-N-(3-morpholinopropyl) picolinamide (9h)
CID 126842927
4-(4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamido)-2-fluorophenoxy)-N-(2-morpholinoethyl)picolinamide (9l)
CID 126842929
ALP-POS-ced8ea4d-12
CID 156906590
example 31 [WO2018183145]
CID 135349311
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 44586088
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenoxypyridine-3-carboxamide
CID 44586098
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-phenoxypyridine-3-carboxamide
CID 44586133

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (CID 58073186) is 5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)C2)cn1.
What is the InChIKey of 5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is JZOSWLKELUSKPW-SANMLTNESA-N. The full InChI is InChI=1S/C29H30F2N4O3/c30-22-4-1-20(2-5-22)18-34-14-11-24(12-15-34)33-28(36)27-10-3-21(17-32-27)29(37)35-16-13-26(19-35)38-25-8-6-23(31)7-9-25/h1-10,17,24,26H,11-16,18-19H2,(H,33,36)/t26-/m0/s1.
What are the key properties of 5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 520.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 58073186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).