(2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide

C29H25ClFN7O — CID 146662159

IUPAC(2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1
InChIInChI=1S/C29H25ClFN7O/c30-19-6-7-23(31)21(12-19)28-22(16-35-37-28)24-8-9-25-26(36-24)13-20(15-33-25)38-11-10-32-27(17-38)29(39)34-14-18-4-2-1-3-5-18/h1-9,12-13,15-16,27,32H,10-11,14,17H2,(H,34,39)(H,35,37)/t27-/m1/s1
InChIKeyYGKMQCJBIQBHKC-HHHXNRCGSA-N
MW542.02 g/mol
LogP4.57
Rot. Bonds6

About (2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide

(2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide (PubChem CID 146662159) has the molecular formula C29H25ClFN7O and a molecular weight of 542.02 g/mol. Its IUPAC name is (2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide
PubChem CID146662159
Molecular FormulaC29H25ClFN7O
Molecular Weight542.02 g/mol
Exact Mass541.18
IUPAC Name(2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1
InChIInChI=1S/C29H25ClFN7O/c30-19-6-7-23(31)21(12-19)28-22(16-35-37-28)24-8-9-25-26(36-24)13-20(15-33-25)38-11-10-32-27(17-38)29(39)34-14-18-4-2-1-3-5-18/h1-9,12-13,15-16,27,32H,10-11,14,17H2,(H,34,39)(H,35,37)/t27-/m1/s1
InChIKeyYGKMQCJBIQBHKC-HHHXNRCGSA-N
XLogP4.57
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.02
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide?
The IUPAC name of (2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide (CID 146662159) is (2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide is O=C(NCc1ccccc1)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1.
What is the InChIKey of (2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide?
The InChIKey is YGKMQCJBIQBHKC-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H25ClFN7O/c30-19-6-7-23(31)21(12-19)28-22(16-35-37-28)24-8-9-25-26(36-24)13-20(15-33-25)38-11-10-32-27(17-38)29(39)34-14-18-4-2-1-3-5-18/h1-9,12-13,15-16,27,32H,10-11,14,17H2,(H,34,39)(H,35,37)/t27-/m1/s1.
What are the key properties of (2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide?
(2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide has a molecular weight of 542.02 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxamide is sourced from PubChem (CID 146662159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).