(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C31H25ClF2N6O3S — CID 126642920

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3sccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H25ClF2N6O3S/c1-16(41)29-22-10-18(19-12-35-17(2)36-13-19)6-7-25(22)40(38-29)15-27(42)39-14-20(33)11-26(39)31(43)37-24-5-3-4-21(28(24)34)30-23(32)8-9-44-30/h3-10,12-13,20,26H,11,14-15H2,1-2H3,(H,37,43)/t20-,26+/m1/s1
InChIKeyVIUAYEKEHADXGZ-IBVKSMDESA-N
MW635.10 g/mol
LogP6.10
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642920) has the molecular formula C31H25ClF2N6O3S and a molecular weight of 635.10 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126642920
Molecular FormulaC31H25ClF2N6O3S
Molecular Weight635.10 g/mol
Exact Mass634.14
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3sccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H25ClF2N6O3S/c1-16(41)29-22-10-18(19-12-35-17(2)36-13-19)6-7-25(22)40(38-29)15-27(42)39-14-20(33)11-26(39)31(43)37-24-5-3-4-21(28(24)34)30-23(32)8-9-44-30/h3-10,12-13,20,26H,11,14-15H2,1-2H3,(H,37,43)/t20-,26+/m1/s1
InChIKeyVIUAYEKEHADXGZ-IBVKSMDESA-N
XLogP6.10
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.10
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 135149171
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-2-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126623898
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
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 158704506
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide
CID 126643122
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 126642866
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-2,4-difluorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126643202
2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate
CID 126623779
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 135149091
[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
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642982
(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide
CID 161045540

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126642920) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3sccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is VIUAYEKEHADXGZ-IBVKSMDESA-N. The full InChI is InChI=1S/C31H25ClF2N6O3S/c1-16(41)29-22-10-18(19-12-35-17(2)36-13-19)6-7-25(22)40(38-29)15-27(42)39-14-20(33)11-26(39)31(43)37-24-5-3-4-21(28(24)34)30-23(32)8-9-44-30/h3-10,12-13,20,26H,11,14-15H2,1-2H3,(H,37,43)/t20-,26+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 635.10 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).