1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide

C26H22F3N5O3S — CID 118329411

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
SMILESCc1cc2c(s1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2F)c1F
InChIInChI=1S/C26H22F3N5O3S/c1-13-9-19-24(38-13)23(25(30)36)32-34(19)12-21(35)33-11-14(27)10-20(33)26(37)31-18-8-4-6-16(22(18)29)15-5-2-3-7-17(15)28/h2-9,14,20H,10-12H2,1H3,(H2,30,36)(H,31,37)/t14-,20+/m1/s1
InChIKeyPSQFYVWOONENCM-VLIAUNLRSA-N
MW541.56 g/mol
LogP4.03
Rot. Bonds6

About 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide (PubChem CID 118329411) has the molecular formula C26H22F3N5O3S and a molecular weight of 541.56 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
PubChem CID118329411
Molecular FormulaC26H22F3N5O3S
Molecular Weight541.56 g/mol
Exact Mass541.14
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
SMILESCc1cc2c(s1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2F)c1F
InChIInChI=1S/C26H22F3N5O3S/c1-13-9-19-24(38-13)23(25(30)36)32-34(19)12-21(35)33-11-14(27)10-20(33)26(37)31-18-8-4-6-16(22(18)29)15-5-2-3-7-17(15)28/h2-9,14,20H,10-12H2,1H3,(H2,30,36)(H,31,37)/t14-,20+/m1/s1
InChIKeyPSQFYVWOONENCM-VLIAUNLRSA-N
XLogP4.03
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide with MolForge

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Related Compounds

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
(4R)-1-[2-(3-carbamimidoyl-5-methylthieno[3,2-c]pyrazol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 166883765
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(morpholine-4-carbonyl)thieno[3,2-c]pyrazole-3-carboxamide
CID 126617576
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-amino-4-chloro-1H-benzimidazol-5-yl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 135221611
2-amino-6-[3-[[(2S)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-1H-benzimidazole-4-carboxylic acid
CID 166883682
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
(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
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-[4-fluoro-2-[[5-(2-fluorophenyl)-2,3-dimethylimidazol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118334420
[3-carbamoyl-1-[2-[(2S,4R)-4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[5,4-d][1,3]thiazol-5-yl]phosphonic acid
CID 126615768
1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide
CID 157477897

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide (CID 118329411) is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide is Cc1cc2c(s1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2F)c1F.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide?
The InChIKey is PSQFYVWOONENCM-VLIAUNLRSA-N. The full InChI is InChI=1S/C26H22F3N5O3S/c1-13-9-19-24(38-13)23(25(30)36)32-34(19)12-21(35)33-11-14(27)10-20(33)26(37)31-18-8-4-6-16(22(18)29)15-5-2-3-7-17(15)28/h2-9,14,20H,10-12H2,1H3,(H2,30,36)(H,31,37)/t14-,20+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide has a molecular weight of 541.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 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-fluorophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 118329411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).