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

C40H47F3N10O2 — CID 91247642

IUPAC4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide
SMILESCC(C)(CCN1CCC(C2CCN(CCC(C)(C)C(=O)Nc3n[nH]c(-c4cnc5ccccc5c4)c3F)C2)C1)C(=O)Nc1n[nH]c(-c2cncc(F)c2)c1F
InChIInChI=1S/C40H47F3N10O2/c1-39(2,37(54)46-35-31(42)33(48-50-35)27-17-24-7-5-6-8-30(24)45-20-27)11-15-52-13-9-25(22-52)26-10-14-53(23-26)16-12-40(3,4)38(55)47-36-32(43)34(49-51-36)28-18-29(41)21-44-19-28/h5-8,17-21,25-26H,9-16,22-23H2,1-4H3,(H2,46,48,50,54)(H2,47,49,51,55)
InChIKeyURYVUTHJFCPYED-UHFFFAOYSA-N
MW756.88 g/mol
LogP6.88
Rot. Bonds13

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

4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide (PubChem CID 91247642) has the molecular formula C40H47F3N10O2 and a molecular weight of 756.88 g/mol. Its IUPAC name is 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide.

Molecular Properties

Compound Name4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide
PubChem CID91247642
Molecular FormulaC40H47F3N10O2
Molecular Weight756.88 g/mol
Exact Mass756.38
IUPAC Name4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide
SMILESCC(C)(CCN1CCC(C2CCN(CCC(C)(C)C(=O)Nc3n[nH]c(-c4cnc5ccccc5c4)c3F)C2)C1)C(=O)Nc1n[nH]c(-c2cncc(F)c2)c1F
InChIInChI=1S/C40H47F3N10O2/c1-39(2,37(54)46-35-31(42)33(48-50-35)27-17-24-7-5-6-8-30(24)45-20-27)11-15-52-13-9-25(22-52)26-10-14-53(23-26)16-12-40(3,4)38(55)47-36-32(43)34(49-51-36)28-18-29(41)21-44-19-28/h5-8,17-21,25-26H,9-16,22-23H2,1-4H3,(H2,46,48,50,54)(H2,47,49,51,55)
InChIKeyURYVUTHJFCPYED-UHFFFAOYSA-N
XLogP6.88
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.88
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

US11649255, Example 454
CID 164718143
1-(4-fluoro-1H-indazol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 75465614
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 90489390
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 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide?
The IUPAC name of 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide (CID 91247642) is 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide.
What is the SMILES notation for 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide?
The canonical SMILES for 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide is CC(C)(CCN1CCC(C2CCN(CCC(C)(C)C(=O)Nc3n[nH]c(-c4cnc5ccccc5c4)c3F)C2)C1)C(=O)Nc1n[nH]c(-c2cncc(F)c2)c1F.
What is the InChIKey of 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide?
The InChIKey is URYVUTHJFCPYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3N10O2/c1-39(2,37(54)46-35-31(42)33(48-50-35)27-17-24-7-5-6-8-30(24)45-20-27)11-15-52-13-9-25(22-52)26-10-14-53(23-26)16-12-40(3,4)38(55)47-36-32(43)34(49-51-36)28-18-29(41)21-44-19-28/h5-8,17-21,25-26H,9-16,22-23H2,1-4H3,(H2,46,48,50,54)(H2,47,49,51,55).
What are the key properties of 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide?
4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide has a molecular weight of 756.88 g/mol, XLogP of 6.88, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide is sourced from PubChem (CID 91247642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).