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

C28H30ClFN8O — CID 146661743

IUPAC(2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide
SMILESO=C(NCCN1CCCC1)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1
InChIInChI=1S/C28H30ClFN8O/c29-18-3-4-22(30)20(13-18)27-21(16-34-36-27)23-5-6-24-25(35-23)14-19(15-33-24)38-12-8-31-26(17-38)28(39)32-7-11-37-9-1-2-10-37/h3-6,13-16,26,31H,1-2,7-12,17H2,(H,32,39)(H,34,36)/t26-/m1/s1
InChIKeyZZPLKAWRGDBZSF-AREMUKBSSA-N
MW549.05 g/mol
LogP3.47
Rot. Bonds7

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

(2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide (PubChem CID 146661743) has the molecular formula C28H30ClFN8O and a molecular weight of 549.05 g/mol. Its IUPAC name is (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide
PubChem CID146661743
Molecular FormulaC28H30ClFN8O
Molecular Weight549.05 g/mol
Exact Mass548.22
IUPAC Name(2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide
SMILESO=C(NCCN1CCCC1)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1
InChIInChI=1S/C28H30ClFN8O/c29-18-3-4-22(30)20(13-18)27-21(16-34-36-27)23-5-6-24-25(35-23)14-19(15-33-24)38-12-8-31-26(17-38)28(39)32-7-11-37-9-1-2-10-37/h3-6,13-16,26,31H,1-2,7-12,17H2,(H,32,39)(H,34,36)/t26-/m1/s1
InChIKeyZZPLKAWRGDBZSF-AREMUKBSSA-N
XLogP3.47
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.05
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide (CID 146661743) is (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide is O=C(NCCN1CCCC1)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)ccc4F)nc3c2)CCN1.
What is the InChIKey of (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide?
The InChIKey is ZZPLKAWRGDBZSF-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30ClFN8O/c29-18-3-4-22(30)20(13-18)27-21(16-34-36-27)23-5-6-24-25(35-23)14-19(15-33-24)38-12-8-31-26(17-38)28(39)32-7-11-37-9-1-2-10-37/h3-6,13-16,26,31H,1-2,7-12,17H2,(H,32,39)(H,34,36)/t26-/m1/s1.
What are the key properties of (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide?
(2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide has a molecular weight of 549.05 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide is sourced from PubChem (CID 146661743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).