1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide

C30H26ClF2N7O3 — CID 130306533

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C30H26ClF2N7O3/c31-22-6-2-1-4-19(22)20-5-3-7-23(27(20)33)37-30(43)25-11-18(32)14-39(25)26(41)15-40-24-9-8-16(17-12-35-36-13-17)10-21(24)28(38-40)29(34)42/h1-10,12-13,18,25-26,41H,11,14-15H2,(H2,34,42)(H,35,36)(H,37,43)/t18-,25+,26?/m1/s1
InChIKeyAAJUKWHDGNLQTO-LLLOHRSXSA-N
MW606.03 g/mol
LogP4.35
Rot. Bonds8

About 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide (PubChem CID 130306533) has the molecular formula C30H26ClF2N7O3 and a molecular weight of 606.03 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide
PubChem CID130306533
Molecular FormulaC30H26ClF2N7O3
Molecular Weight606.03 g/mol
Exact Mass605.18
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C30H26ClF2N7O3/c31-22-6-2-1-4-19(22)20-5-3-7-23(27(20)33)37-30(43)25-11-18(32)14-39(25)26(41)15-40-24-9-8-16(17-12-35-36-13-17)10-21(24)28(38-40)29(34)42/h1-10,12-13,18,25-26,41H,11,14-15H2,(H2,34,42)(H,35,36)(H,37,43)/t18-,25+,26?/m1/s1
InChIKeyAAJUKWHDGNLQTO-LLLOHRSXSA-N
XLogP4.35
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.03
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide
CID 91844719
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 123921366
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indazole-3-carboxamide;methane
CID 159560906
1-[2-[(1R,3S,5S)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide
CID 175776803
[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methyl-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]phosphinic acid
CID 135178988
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indole-3-carboxamide
CID 118334297
methyl 3-carbamoyl-1-[2-[(3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-5-carboxylate
CID 126638704
1-[2-[2-[(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 138525625
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
CID 123935620
[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methanesulfonyl chloride;(2S,4R)-1-[[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 160819629
(2S,4R)-1-[[3-acetyl-5-[methyl(pyrimidin-5-yl)amino]indazol-1-yl]methylsulfonyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 135182510
1-[2-[2-[(2-chloro-3-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 123183892

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide (CID 130306533) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide is NC(=O)c1nn(CC(O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cn[nH]c3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide?
The InChIKey is AAJUKWHDGNLQTO-LLLOHRSXSA-N. The full InChI is InChI=1S/C30H26ClF2N7O3/c31-22-6-2-1-4-19(22)20-5-3-7-23(27(20)33)37-30(43)25-11-18(32)14-39(25)26(41)15-40-24-9-8-16(17-12-35-36-13-17)10-21(24)28(38-40)29(34)42/h1-10,12-13,18,25-26,41H,11,14-15H2,(H2,34,42)(H,35,36)(H,37,43)/t18-,25+,26?/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide has a molecular weight of 606.03 g/mol, XLogP of 4.35, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-hydroxyethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide is sourced from PubChem (CID 130306533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).