N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide

C42H51F3N10O2 — CID 91003507

IUPACN-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide
SMILESCC(C)(CC(=O)Nc1n[nH]c(-c2cncc(F)c2)c1F)CN1CCC(C2CCCN(CC(C)(C)CC(=O)Nc3n[nH]c(-c4cnc5ccccc5c4)c3F)C2)CC1
InChIInChI=1S/C42H51F3N10O2/c1-41(2,18-33(56)48-40-36(45)38(51-53-40)30-17-31(43)22-46-20-30)24-54-14-11-26(12-15-54)28-9-7-13-55(23-28)25-42(3,4)19-34(57)49-39-35(44)37(50-52-39)29-16-27-8-5-6-10-32(27)47-21-29/h5-6,8,10,16-17,20-22,26,28H,7,9,11-15,18-19,23-25H2,1-4H3,(H2,48,51,53,56)(H2,49,50,52,57)
InChIKeyRWUZLILYZHYSLQ-UHFFFAOYSA-N
MW784.93 g/mol
LogP7.66
Rot. Bonds13

About N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide

N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide (PubChem CID 91003507) has the molecular formula C42H51F3N10O2 and a molecular weight of 784.93 g/mol. Its IUPAC name is N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide
PubChem CID91003507
Molecular FormulaC42H51F3N10O2
Molecular Weight784.93 g/mol
Exact Mass784.41
IUPAC NameN-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide
SMILESCC(C)(CC(=O)Nc1n[nH]c(-c2cncc(F)c2)c1F)CN1CCC(C2CCCN(CC(C)(C)CC(=O)Nc3n[nH]c(-c4cnc5ccccc5c4)c3F)C2)CC1
InChIInChI=1S/C42H51F3N10O2/c1-41(2,18-33(56)48-40-36(45)38(51-53-40)30-17-31(43)22-46-20-30)24-54-14-11-26(12-15-54)28-9-7-13-55(23-28)25-42(3,4)19-34(57)49-39-35(44)37(50-52-39)29-16-27-8-5-6-10-32(27)47-21-29/h5-6,8,10,16-17,20-22,26,28H,7,9,11-15,18-19,23-25H2,1-4H3,(H2,48,51,53,56)(H2,49,50,52,57)
InChIKeyRWUZLILYZHYSLQ-UHFFFAOYSA-N
XLogP7.66
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.93
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177021
2-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 155177044
2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-(6-pyridin-3-yl-1H-indazol-3-yl)acetamide
CID 164608820
2-[(1S)-1-[2-fluoro-4-(4-fluoropyrazol-1-yl)phenyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-1-one
CID 164616432
2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-(6-pyridin-3-yl-1H-indazol-3-yl)acetamide
CID 164616994
US11649255, Example 454
CID 164718143
1-(3-cyano-6-fluoroquinolin-4-yl)-N-(2-methylpyrazol-3-yl)piperidine-4-carboxamide
CID 137646601
1-(4-fluoro-2H-indazol-3-yl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 71701395
1-(4-fluoro-2H-indazol-3-yl)-5-oxo-N-[2-(pyridin-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 71703497
1-(4-fluoro-2H-indazol-3-yl)-5-oxo-N-[2-(pyridin-4-yl)ethyl]pyrrolidine-3-carboxamide
CID 71706051
3-Tert-butyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136076958
US12358931, Example 2-2
CID 177692312

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide (CID 91003507) is N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide is CC(C)(CC(=O)Nc1n[nH]c(-c2cncc(F)c2)c1F)CN1CCC(C2CCCN(CC(C)(C)CC(=O)Nc3n[nH]c(-c4cnc5ccccc5c4)c3F)C2)CC1.
What is the InChIKey of N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide?
The InChIKey is RWUZLILYZHYSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F3N10O2/c1-41(2,18-33(56)48-40-36(45)38(51-53-40)30-17-31(43)22-46-20-30)24-54-14-11-26(12-15-54)28-9-7-13-55(23-28)25-42(3,4)19-34(57)49-39-35(44)37(50-52-39)29-16-27-8-5-6-10-32(27)47-21-29/h5-6,8,10,16-17,20-22,26,28H,7,9,11-15,18-19,23-25H2,1-4H3,(H2,48,51,53,56)(H2,49,50,52,57).
What are the key properties of N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide?
N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide has a molecular weight of 784.93 g/mol, XLogP of 7.66, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 91003507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).