N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

C31H31FN6O2 — CID 66853527

IUPACN-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)Nc3c[nH]c(=O)c(-c4cc5cc(CN6CCC(F)CC6)ccc5[nH]4)c3)cn2)cc1
InChIInChI=1S/C31H31FN6O2/c1-20-2-4-21(5-3-20)18-38-19-24(15-34-38)30(39)35-26-14-27(31(40)33-16-26)29-13-23-12-22(6-7-28(23)36-29)17-37-10-8-25(32)9-11-37/h2-7,12-16,19,25,36H,8-11,17-18H2,1H3,(H,33,40)(H,35,39)
InChIKeyCUCRQZJSUAYILE-UHFFFAOYSA-N
MW538.63 g/mol
LogP5.26
Rot. Bonds7

About N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide

N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 66853527) has the molecular formula C31H31FN6O2 and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID66853527
Molecular FormulaC31H31FN6O2
Molecular Weight538.63 g/mol
Exact Mass538.25
IUPAC NameN-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2cc(C(=O)Nc3c[nH]c(=O)c(-c4cc5cc(CN6CCC(F)CC6)ccc5[nH]4)c3)cn2)cc1
InChIInChI=1S/C31H31FN6O2/c1-20-2-4-21(5-3-20)18-38-19-24(15-34-38)30(39)35-26-14-27(31(40)33-16-26)29-13-23-12-22(6-7-28(23)36-29)17-37-10-8-25(32)9-11-37/h2-7,12-16,19,25,36H,8-11,17-18H2,1H3,(H,33,40)(H,35,39)
InChIKeyCUCRQZJSUAYILE-UHFFFAOYSA-N
XLogP5.26
TPSA98.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 66853527) is N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is Cc1ccc(Cn2cc(C(=O)Nc3c[nH]c(=O)c(-c4cc5cc(CN6CCC(F)CC6)ccc5[nH]4)c3)cn2)cc1.
What is the InChIKey of N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is CUCRQZJSUAYILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2/c1-20-2-4-21(5-3-20)18-38-19-24(15-34-38)30(39)35-26-14-27(31(40)33-16-26)29-13-23-12-22(6-7-28(23)36-29)17-37-10-8-25(32)9-11-37/h2-7,12-16,19,25,36H,8-11,17-18H2,1H3,(H,33,40)(H,35,39).
What are the key properties of N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(4-fluoropiperidin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridin-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 66853527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).