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

C30H24ClF2N7O3S — CID 126643321

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide
SMILESCc1ncc(-c2cc3c(s2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1
InChIInChI=1S/C30H24ClF2N7O3S/c1-15-35-11-16(12-36-15)24-10-22-28(44-24)27(29(34)42)38-40(22)14-25(41)39-13-17(32)9-23(39)30(43)37-21-8-4-6-19(26(21)33)18-5-2-3-7-20(18)31/h2-8,10-12,17,23H,9,13-14H2,1H3,(H2,34,42)(H,37,43)/t17-,23+/m1/s1
InChIKeyKKLKWJWFZAAXLZ-HXOBKFHXSA-N
MW636.08 g/mol
LogP5.00
Rot. Bonds7

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

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide (PubChem CID 126643321) has the molecular formula C30H24ClF2N7O3S and a molecular weight of 636.08 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide
PubChem CID126643321
Molecular FormulaC30H24ClF2N7O3S
Molecular Weight636.08 g/mol
Exact Mass635.13
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide
SMILESCc1ncc(-c2cc3c(s2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1
InChIInChI=1S/C30H24ClF2N7O3S/c1-15-35-11-16(12-36-15)24-10-22-28(44-24)27(29(34)42)38-40(22)14-25(41)39-13-17(32)9-23(39)30(43)37-21-8-4-6-19(26(21)33)18-5-2-3-7-20(18)31/h2-8,10-12,17,23H,9,13-14H2,1H3,(H2,34,42)(H,37,43)/t17-,23+/m1/s1
InChIKeyKKLKWJWFZAAXLZ-HXOBKFHXSA-N
XLogP5.00
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.08
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide (CID 126643321) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide is Cc1ncc(-c2cc3c(s2)c(C(N)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cn1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide?
The InChIKey is KKLKWJWFZAAXLZ-HXOBKFHXSA-N. The full InChI is InChI=1S/C30H24ClF2N7O3S/c1-15-35-11-16(12-36-15)24-10-22-28(44-24)27(29(34)42)38-40(22)14-25(41)39-13-17(32)9-23(39)30(43)37-21-8-4-6-19(26(21)33)18-5-2-3-7-20(18)31/h2-8,10-12,17,23H,9,13-14H2,1H3,(H2,34,42)(H,37,43)/t17-,23+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide has a molecular weight of 636.08 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 126643321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).