N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

C30H31FN6O2 — CID 66710214

IUPACN-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CC[C@@H](NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)C2)cc1
InChIInChI=1S/C30H31FN6O2/c31-26-8-5-24(6-9-26)19-35-13-15-37(16-14-35)30(39)25-7-10-28(33-18-25)29(38)34-27-11-12-36(21-27)20-23-3-1-22(17-32)2-4-23/h1-10,18,27H,11-16,19-21H2,(H,34,38)/t27-/m1/s1
InChIKeyZTMNZDLYLCMZAQ-HHHXNRCGSA-N
MW526.62 g/mol
LogP3.05
Rot. Bonds7

About N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 66710214) has the molecular formula C30H31FN6O2 and a molecular weight of 526.62 g/mol. Its IUPAC name is N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID66710214
Molecular FormulaC30H31FN6O2
Molecular Weight526.62 g/mol
Exact Mass526.25
IUPAC NameN-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CC[C@@H](NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)C2)cc1
InChIInChI=1S/C30H31FN6O2/c31-26-8-5-24(6-9-26)19-35-13-15-37(16-14-35)30(39)25-7-10-28(33-18-25)29(38)34-27-11-12-36(21-27)20-23-3-1-22(17-32)2-4-23/h1-10,18,27H,11-16,19-21H2,(H,34,38)/t27-/m1/s1
InChIKeyZTMNZDLYLCMZAQ-HHHXNRCGSA-N
XLogP3.05
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (CID 66710214) is N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(CN2CC[C@@H](NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)C2)cc1.
What is the InChIKey of N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is ZTMNZDLYLCMZAQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H31FN6O2/c31-26-8-5-24(6-9-26)19-35-13-15-37(16-14-35)30(39)25-7-10-28(33-18-25)29(38)34-27-11-12-36(21-27)20-23-3-1-22(17-32)2-4-23/h1-10,18,27H,11-16,19-21H2,(H,34,38)/t27-/m1/s1.
What are the key properties of N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 526.62 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 66710214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).