N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide

C39H45F3N10O2 — CID 90864132

IUPACN-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide
SMILESCc1nc(C(F)(F)F)ccc1-c1cc(NC(=O)CCCN2CCC(c3ccc4cc(-c5cc(NC(=O)CCCN6CCCC6)n[nH]5)ccc4n3)CC2)n[nH]1
InChIInChI=1S/C39H45F3N10O2/c1-25-29(10-13-34(43-25)39(40,41)42)33-24-36(50-48-33)46-38(54)7-5-19-52-20-14-26(15-21-52)30-11-8-27-22-28(9-12-31(27)44-30)32-23-35(49-47-32)45-37(53)6-4-18-51-16-2-3-17-51/h8-13,22-24,26H,2-7,14-21H2,1H3,(H2,45,47,49,53)(H2,46,48,50,54)
InChIKeyNJFKQPHGDREVOZ-UHFFFAOYSA-N
MW742.85 g/mol
LogP7.15
Rot. Bonds13

About N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide

N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide (PubChem CID 90864132) has the molecular formula C39H45F3N10O2 and a molecular weight of 742.85 g/mol. Its IUPAC name is N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide
PubChem CID90864132
Molecular FormulaC39H45F3N10O2
Molecular Weight742.85 g/mol
Exact Mass742.37
IUPAC NameN-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide
SMILESCc1nc(C(F)(F)F)ccc1-c1cc(NC(=O)CCCN2CCC(c3ccc4cc(-c5cc(NC(=O)CCCN6CCCC6)n[nH]5)ccc4n3)CC2)n[nH]1
InChIInChI=1S/C39H45F3N10O2/c1-25-29(10-13-34(43-25)39(40,41)42)33-24-36(50-48-33)46-38(54)7-5-19-52-20-14-26(15-21-52)30-11-8-27-22-28(9-12-31(27)44-30)32-23-35(49-47-32)45-37(53)6-4-18-51-16-2-3-17-51/h8-13,22-24,26H,2-7,14-21H2,1H3,(H2,45,47,49,53)(H2,46,48,50,54)
InChIKeyNJFKQPHGDREVOZ-UHFFFAOYSA-N
XLogP7.15
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.85
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-4-pyrrolidin-1-ylbutanamide
CID 44621067
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-4-pyrrolidin-1-ylbutanamide
CID 44621068
N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-4-piperidin-1-ylbutanamide
CID 44621101
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-4-piperidin-1-ylbutanamide
CID 44621102
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-2,2-dimethyl-4-pyrrolidin-1-ylbutanamide
CID 44621147
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-2,2-dimethyl-4-piperidin-1-ylbutanamide
CID 44621182
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3,3-dimethyl-4-pyrrolidin-1-ylbutanamide
CID 44621186
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methyl-4-piperidin-1-ylbutanamide
CID 45100649
N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2-methyl-4-pyrrolidin-1-ylbutanamide
CID 45107187
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-2-methyl-4-pyrrolidin-1-ylbutanamide
CID 45107188
N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2-methyl-4-piperidin-1-ylbutanamide
CID 45107222

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide (CID 90864132) is N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide is Cc1nc(C(F)(F)F)ccc1-c1cc(NC(=O)CCCN2CCC(c3ccc4cc(-c5cc(NC(=O)CCCN6CCCC6)n[nH]5)ccc4n3)CC2)n[nH]1.
What is the InChIKey of N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide?
The InChIKey is NJFKQPHGDREVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N10O2/c1-25-29(10-13-34(43-25)39(40,41)42)33-24-36(50-48-33)46-38(54)7-5-19-52-20-14-26(15-21-52)30-11-8-27-22-28(9-12-31(27)44-30)32-23-35(49-47-32)45-37(53)6-4-18-51-16-2-3-17-51/h8-13,22-24,26H,2-7,14-21H2,1H3,(H2,45,47,49,53)(H2,46,48,50,54).
What are the key properties of N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide?
N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide has a molecular weight of 742.85 g/mol, XLogP of 7.15, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 90864132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).