1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C29H22F2N8O3 — CID 135221599

IUPAC1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESN#Cc1n[nH]c2ccc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)cc12
InChIInChI=1S/C29H22F2N8O3/c30-16-11-24(38(13-16)25(40)14-39-23-7-2-1-4-18(23)27(37-39)28(33)41)29(42)34-21-6-3-5-17(26(21)31)15-8-9-20-19(10-15)22(12-32)36-35-20/h1-10,16,24H,11,13-14H2,(H2,33,41)(H,34,42)(H,35,36)/t16-,24+/m1/s1
InChIKeyPKWPAFHLYBKZJY-GYCJOSAFSA-N
MW568.54 g/mol
LogP3.27
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221599) has the molecular formula C29H22F2N8O3 and a molecular weight of 568.54 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID135221599
Molecular FormulaC29H22F2N8O3
Molecular Weight568.54 g/mol
Exact Mass568.18
IUPAC Name1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESN#Cc1n[nH]c2ccc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)cc12
InChIInChI=1S/C29H22F2N8O3/c30-16-11-24(38(13-16)25(40)14-39-23-7-2-1-4-18(23)27(37-39)28(33)41)29(42)34-21-6-3-5-17(26(21)31)15-8-9-20-19(10-15)22(12-32)36-35-20/h1-10,16,24H,11,13-14H2,(H2,33,41)(H,34,42)(H,35,36)/t16-,24+/m1/s1
InChIKeyPKWPAFHLYBKZJY-GYCJOSAFSA-N
XLogP3.27
TPSA162.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221599) is 1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is N#Cc1n[nH]c2ccc(-c3cccc(NC(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3F)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is PKWPAFHLYBKZJY-GYCJOSAFSA-N. The full InChI is InChI=1S/C29H22F2N8O3/c30-16-11-24(38(13-16)25(40)14-39-23-7-2-1-4-18(23)27(37-39)28(33)41)29(42)34-21-6-3-5-17(26(21)31)15-8-9-20-19(10-15)22(12-32)36-35-20/h1-10,16,24H,11,13-14H2,(H2,33,41)(H,34,42)(H,35,36)/t16-,24+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 568.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(3-cyano-1H-indazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).