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

C30H30FN5O3 — CID 56652034

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CC[C@@H](Oc5ccc(F)cc5)C4)cn3)CC2)cc1
InChIInChI=1S/C30H30FN5O3/c31-24-6-8-26(9-7-24)39-27-13-16-36(20-27)30(38)23-5-10-28(33-18-23)29(37)34-25-11-14-35(15-12-25)19-22-3-1-21(17-32)2-4-22/h1-10,18,25,27H,11-16,19-20H2,(H,34,37)/t27-/m1/s1
InChIKeyRLJZRJSNAZYVPY-HHHXNRCGSA-N
MW527.60 g/mol
LogP3.78
Rot. Bonds7

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

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 56652034) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID56652034
Molecular FormulaC30H30FN5O3
Molecular Weight527.60 g/mol
Exact Mass527.23
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CC[C@@H](Oc5ccc(F)cc5)C4)cn3)CC2)cc1
InChIInChI=1S/C30H30FN5O3/c31-24-6-8-26(9-7-24)39-27-13-16-36(20-27)30(38)23-5-10-28(33-18-23)29(37)34-25-11-14-35(15-12-25)19-22-3-1-21(17-32)2-4-22/h1-10,18,25,27H,11-16,19-20H2,(H,34,37)/t27-/m1/s1
InChIKeyRLJZRJSNAZYVPY-HHHXNRCGSA-N
XLogP3.78
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide (CID 56652034) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CC[C@@H](Oc5ccc(F)cc5)C4)cn3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is RLJZRJSNAZYVPY-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H30FN5O3/c31-24-6-8-26(9-7-24)39-27-13-16-36(20-27)30(38)23-5-10-28(33-18-23)29(37)34-25-11-14-35(15-12-25)19-22-3-1-21(17-32)2-4-22/h1-10,18,25,27H,11-16,19-20H2,(H,34,37)/t27-/m1/s1.
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 56652034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).