N-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

C30H25FN6O3 — CID 56650000

IUPACN-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cn2)cc1
InChIInChI=1S/C30H25FN6O3/c31-24-6-1-22(2-7-24)20-36-13-15-37(16-14-36)30(39)23-5-11-27(33-18-23)29(38)35-25-8-12-28(34-19-25)40-26-9-3-21(17-32)4-10-26/h1-12,18-19H,13-16,20H2,(H,35,38)
InChIKeySXCVHBDVDRBZIC-UHFFFAOYSA-N
MW536.57 g/mol
LogP4.49
Rot. Bonds7

About N-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

N-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 56650000) has the molecular formula C30H25FN6O3 and a molecular weight of 536.57 g/mol. Its IUPAC name is N-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID56650000
Molecular FormulaC30H25FN6O3
Molecular Weight536.57 g/mol
Exact Mass536.20
IUPAC NameN-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cn2)cc1
InChIInChI=1S/C30H25FN6O3/c31-24-6-1-22(2-7-24)20-36-13-15-37(16-14-36)30(39)23-5-11-27(33-18-23)29(38)35-25-8-12-28(34-19-25)40-26-9-3-21(17-32)4-10-26/h1-12,18-19H,13-16,20H2,(H,35,38)
InChIKeySXCVHBDVDRBZIC-UHFFFAOYSA-N
XLogP4.49
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (CID 56650000) is N-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(Oc2ccc(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cn2)cc1.
What is the InChIKey of N-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is SXCVHBDVDRBZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O3/c31-24-6-1-22(2-7-24)20-36-13-15-37(16-14-36)30(39)23-5-11-27(33-18-23)29(38)35-25-8-12-28(34-19-25)40-26-9-3-21(17-32)4-10-26/h1-12,18-19H,13-16,20H2,(H,35,38).
What are the key properties of N-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 536.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-cyanophenoxy)-3-pyridinyl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 56650000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).