1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide

C31H27F2N7O3 — CID 144912342

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide
SMILESCc1ccccc1-c1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4cn[nH]c4)ccc32)c1F
InChIInChI=1S/C31H27F2N7O3/c1-17-5-2-3-6-21(17)22-7-4-8-24(28(22)33)37-31(43)26-12-20(32)15-39(26)27(41)16-40-25-10-9-18(19-13-35-36-14-19)11-23(25)29(38-40)30(34)42/h2-11,13-14,20,26H,12,15-16H2,1H3,(H2,34,42)(H,35,36)(H,37,43)/t20-,26+/m1/s1
InChIKeyWMJMVKAWRKKCLY-IBVKSMDESA-N
MW583.60 g/mol
LogP4.22
Rot. Bonds7

About 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide (PubChem CID 144912342) has the molecular formula C31H27F2N7O3 and a molecular weight of 583.60 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide
PubChem CID144912342
Molecular FormulaC31H27F2N7O3
Molecular Weight583.60 g/mol
Exact Mass583.21
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide
SMILESCc1ccccc1-c1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4cn[nH]c4)ccc32)c1F
InChIInChI=1S/C31H27F2N7O3/c1-17-5-2-3-6-21(17)22-7-4-8-24(28(22)33)37-31(43)26-12-20(32)15-39(26)27(41)16-40-25-10-9-18(19-13-35-36-14-19)11-23(25)29(38-40)30(34)42/h2-11,13-14,20,26H,12,15-16H2,1H3,(H2,34,42)(H,35,36)(H,37,43)/t20-,26+/m1/s1
InChIKeyWMJMVKAWRKKCLY-IBVKSMDESA-N
XLogP4.22
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.60
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide (CID 144912342) is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide is Cc1ccccc1-c1cccc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4cn[nH]c4)ccc32)c1F.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide?
The InChIKey is WMJMVKAWRKKCLY-IBVKSMDESA-N. The full InChI is InChI=1S/C31H27F2N7O3/c1-17-5-2-3-6-21(17)22-7-4-8-24(28(22)33)37-31(43)26-12-20(32)15-39(26)27(41)16-40-25-10-9-18(19-13-35-36-14-19)11-23(25)29(38-40)30(34)42/h2-11,13-14,20,26H,12,15-16H2,1H3,(H2,34,42)(H,35,36)(H,37,43)/t20-,26+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide has a molecular weight of 583.60 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-methylphenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-pyrazol-4-yl)indazole-3-carboxamide is sourced from PubChem (CID 144912342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).