N-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C27H26BrFN6O2 — CID 156779452

IUPACN-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CCc3c(F)cc(Br)cc32)cc1
InChIInChI=1S/C27H26BrFN6O2/c1-14-24(15(2)34-33-14)16-4-6-18(7-5-16)31-27(37)25(32-26(36)23-10-11-30-35(23)3)20-9-8-19-21(20)12-17(28)13-22(19)29/h4-7,10-13,20,25H,8-9H2,1-3H3,(H,31,37)(H,32,36)(H,33,34)/t20-,25+/m1/s1
InChIKeyWCBROQPWCUMHOQ-NLFFAJNJSA-N
MW565.45 g/mol
LogP4.80
Rot. Bonds6

About N-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 156779452) has the molecular formula C27H26BrFN6O2 and a molecular weight of 565.45 g/mol. Its IUPAC name is N-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID156779452
Molecular FormulaC27H26BrFN6O2
Molecular Weight565.45 g/mol
Exact Mass564.13
IUPAC NameN-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CCc3c(F)cc(Br)cc32)cc1
InChIInChI=1S/C27H26BrFN6O2/c1-14-24(15(2)34-33-14)16-4-6-18(7-5-16)31-27(37)25(32-26(36)23-10-11-30-35(23)3)20-9-8-19-21(20)12-17(28)13-22(19)29/h4-7,10-13,20,25H,8-9H2,1-3H3,(H,31,37)(H,32,36)(H,33,34)/t20-,25+/m1/s1
InChIKeyWCBROQPWCUMHOQ-NLFFAJNJSA-N
XLogP4.80
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.45
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 156779452) is N-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CCc3c(F)cc(Br)cc32)cc1.
What is the InChIKey of N-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is WCBROQPWCUMHOQ-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H26BrFN6O2/c1-14-24(15(2)34-33-14)16-4-6-18(7-5-16)31-27(37)25(32-26(36)23-10-11-30-35(23)3)20-9-8-19-21(20)12-17(28)13-22(19)29/h4-7,10-13,20,25H,8-9H2,1-3H3,(H,31,37)(H,32,36)(H,33,34)/t20-,25+/m1/s1.
What are the key properties of N-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 565.45 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R)-6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 156779452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).