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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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).