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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-dimethylbutanamide

C42H51F3N10O2 — CID 90729432

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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-dimethylbutanamide
SMILESCC(C)(CCN1CCC(C2CCCN(CCC(C)(C)C(=O)Nc3n[nH]c(-c4cnc5ccccc5c4)c3F)C2)CC1)C(=O)Nc1n[nH]c(-c2cncc(F)c2)c1F
InChIInChI=1S/C42H51F3N10O2/c1-41(2,39(56)49-38-34(45)36(51-53-38)30-21-31(43)24-46-22-30)13-18-54-16-11-26(12-17-54)28-9-7-15-55(25-28)19-14-42(3,4)40(57)48-37-33(44)35(50-52-37)29-20-27-8-5-6-10-32(27)47-23-29/h5-6,8,10,20-24,26,28H,7,9,11-19,25H2,1-4H3,(H2,48,50,52,57)(H2,49,51,53,56)
InChIKeyBPFQKFPFXZEXJQ-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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-dimethylbutanamide (PubChem CID 90729432) 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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-dimethylbutanamide
PubChem CID90729432
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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-dimethylbutanamide
SMILESCC(C)(CCN1CCC(C2CCCN(CCC(C)(C)C(=O)Nc3n[nH]c(-c4cnc5ccccc5c4)c3F)C2)CC1)C(=O)Nc1n[nH]c(-c2cncc(F)c2)c1F
InChIInChI=1S/C42H51F3N10O2/c1-41(2,39(56)49-38-34(45)36(51-53-38)30-21-31(43)24-46-22-30)13-18-54-16-11-26(12-17-54)28-9-7-15-55(25-28)19-14-42(3,4)40(57)48-37-33(44)35(50-52-37)29-20-27-8-5-6-10-32(27)47-23-29/h5-6,8,10,20-24,26,28H,7,9,11-19,25H2,1-4H3,(H2,48,50,52,57)(H2,49,51,53,56)
InChIKeyBPFQKFPFXZEXJQ-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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-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
US11649255, Example 454
CID 164718143
3-Tert-butyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136076958
(4R)-3-tert-butyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136820631
N-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrazol-3-yl]-2-phenylacetamide
CID 15513082
N-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-N-quinolin-2-ylacetamide
CID 18674112
N-[5-(4-fluorophenyl)-4-quinolin-4-yl-1H-pyrazol-3-yl]-2-phenylpropanamide
CID 18674166
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3,3-dimethyl-4-piperidin-1-ylbutanamide
CID 44621017
N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethyl-4-piperidin-1-ylbutanamide
CID 44621018
N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-4-pyrrolidin-1-ylbutanamide
CID 44621067
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-4-pyrrolidin-1-ylbutanamide
CID 44621068

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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-dimethylbutanamide (CID 90729432) 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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-dimethylbutanamide is CC(C)(CCN1CCC(C2CCCN(CCC(C)(C)C(=O)Nc3n[nH]c(-c4cnc5ccccc5c4)c3F)C2)CC1)C(=O)Nc1n[nH]c(-c2cncc(F)c2)c1F.
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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-dimethylbutanamide?
The InChIKey is BPFQKFPFXZEXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F3N10O2/c1-41(2,39(56)49-38-34(45)36(51-53-38)30-21-31(43)24-46-22-30)13-18-54-16-11-26(12-17-54)28-9-7-15-55(25-28)19-14-42(3,4)40(57)48-37-33(44)35(50-52-37)29-20-27-8-5-6-10-32(27)47-23-29/h5-6,8,10,20-24,26,28H,7,9,11-19,25H2,1-4H3,(H2,48,50,52,57)(H2,49,51,53,56).
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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-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]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-dimethylbutanamide is sourced from PubChem (CID 90729432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).