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

C27H23ClF2N6O4S — CID 135221692

IUPAC1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-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(-c2cc(C(N)=O)ccc2Cl)c1F
InChIInChI=1S/C27H23ClF2N6O4S/c1-12-7-19-24(41-12)23(26(32)39)34-36(19)11-21(37)35-10-14(29)9-20(35)27(40)33-18-4-2-3-15(22(18)30)16-8-13(25(31)38)5-6-17(16)28/h2-8,14,20H,9-11H2,1H3,(H2,31,38)(H2,32,39)(H,33,40)/t14-,20+/m1/s1
InChIKeyXJCKWEWPVKKUAX-VLIAUNLRSA-N
MW601.04 g/mol
LogP3.64
Rot. Bonds7

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

1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide (PubChem CID 135221692) has the molecular formula C27H23ClF2N6O4S and a molecular weight of 601.04 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide
PubChem CID135221692
Molecular FormulaC27H23ClF2N6O4S
Molecular Weight601.04 g/mol
Exact Mass600.12
IUPAC Name1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-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(-c2cc(C(N)=O)ccc2Cl)c1F
InChIInChI=1S/C27H23ClF2N6O4S/c1-12-7-19-24(41-12)23(26(32)39)34-36(19)11-21(37)35-10-14(29)9-20(35)27(40)33-18-4-2-3-15(22(18)30)16-8-13(25(31)38)5-6-17(16)28/h2-8,14,20H,9-11H2,1H3,(H2,31,38)(H2,32,39)(H,33,40)/t14-,20+/m1/s1
InChIKeyXJCKWEWPVKKUAX-VLIAUNLRSA-N
XLogP3.64
TPSA153.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.04
LogP ≤ 53.64
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-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide (CID 135221692) is 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-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(-c2cc(C(N)=O)ccc2Cl)c1F.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide?
The InChIKey is XJCKWEWPVKKUAX-VLIAUNLRSA-N. The full InChI is InChI=1S/C27H23ClF2N6O4S/c1-12-7-19-24(41-12)23(26(32)39)34-36(19)11-21(37)35-10-14(29)9-20(35)27(40)33-18-4-2-3-15(22(18)30)16-8-13(25(31)38)5-6-17(16)28/h2-8,14,20H,9-11H2,1H3,(H2,31,38)(H2,32,39)(H,33,40)/t14-,20+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide has a molecular weight of 601.04 g/mol, XLogP of 3.64, 7 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-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylthieno[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 135221692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).