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

C42H54FN10O2+ — CID 91399175

IUPACN-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide
SMILESCC(C)(CCN1CCCCC1)C(=O)Nc1cc(-c2cc3ccccc3[n+](C3CCCCN3CCC(C)(C)C(=O)Nc3cc(-c4cncc(F)c4)[nH]n3)c2)[nH]n1
InChIInChI=1S/C42H53FN10O2/c1-41(2,15-20-51-17-9-5-10-18-51)39(54)46-37-25-34(48-50-37)31-22-29-12-6-7-13-35(29)53(28-31)38-14-8-11-19-52(38)21-16-42(3,4)40(55)45-36-24-33(47-49-36)30-23-32(43)27-44-26-30/h6-7,12-13,22-28,38H,5,8-11,14-21H2,1-4H3,(H3-,45,46,47,48,49,50,54,55)/p+1
InChIKeyFCZCHEJZCYVNQT-UHFFFAOYSA-O
MW749.96 g/mol
LogP7.32
Rot. Bonds13

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

N-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide (PubChem CID 91399175) has the molecular formula C42H54FN10O2+ and a molecular weight of 749.96 g/mol. Its IUPAC name is N-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide.

Molecular Properties

Compound NameN-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide
PubChem CID91399175
Molecular FormulaC42H54FN10O2+
Molecular Weight749.96 g/mol
Exact Mass749.44
IUPAC NameN-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide
SMILESCC(C)(CCN1CCCCC1)C(=O)Nc1cc(-c2cc3ccccc3[n+](C3CCCCN3CCC(C)(C)C(=O)Nc3cc(-c4cncc(F)c4)[nH]n3)c2)[nH]n1
InChIInChI=1S/C42H53FN10O2/c1-41(2,15-20-51-17-9-5-10-18-51)39(54)46-37-25-34(48-50-37)31-22-29-12-6-7-13-35(29)53(28-31)38-14-8-11-19-52(38)21-16-42(3,4)40(55)45-36-24-33(47-49-36)30-23-32(43)27-44-26-30/h6-7,12-13,22-28,38H,5,8-11,14-21H2,1-4H3,(H3-,45,46,47,48,49,50,54,55)/p+1
InChIKeyFCZCHEJZCYVNQT-UHFFFAOYSA-O
XLogP7.32
TPSA138.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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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-[(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-azaspiro[5.5]undecan-1-one
CID 155177171
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
Pyk2-IN-2
CID 71450692
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
1-(1H-indazol-3-yl)-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 89536166
1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-4-yl)-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044736
US11780852, Example 2-29
CID 169422811
1-(4-fluoro-1H-indazol-3-yl)-N-(4-methylpyridin-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 90489291
1-(3-cyano-6-fluoroquinolin-4-yl)-N-(2-methylpyrazol-3-yl)piperidine-4-carboxamide
CID 137646601
1-(4-fluoro-1H-indazol-3-yl)-N-(5-methylpyridin-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 90489289
US12358931, Example 2-2
CID 177692312

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide?
The IUPAC name of N-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide (CID 91399175) is N-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide.
What is the SMILES notation for N-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide?
The canonical SMILES for N-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide is CC(C)(CCN1CCCCC1)C(=O)Nc1cc(-c2cc3ccccc3[n+](C3CCCCN3CCC(C)(C)C(=O)Nc3cc(-c4cncc(F)c4)[nH]n3)c2)[nH]n1.
What is the InChIKey of N-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide?
The InChIKey is FCZCHEJZCYVNQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H53FN10O2/c1-41(2,15-20-51-17-9-5-10-18-51)39(54)46-37-25-34(48-50-37)31-22-29-12-6-7-13-35(29)53(28-31)38-14-8-11-19-52(38)21-16-42(3,4)40(55)45-36-24-33(47-49-36)30-23-32(43)27-44-26-30/h6-7,12-13,22-28,38H,5,8-11,14-21H2,1-4H3,(H3-,45,46,47,48,49,50,54,55)/p+1.
What are the key properties of N-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide?
N-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide has a molecular weight of 749.96 g/mol, XLogP of 7.32, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide is sourced from PubChem (CID 91399175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).