1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

C29H28ClF2N7O4S — CID 126641407

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCCCCC(=O)Nc1nc2c(s1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C29H28ClF2N7O4S/c1-2-3-11-21(40)35-29-36-27-25(44-29)24(26(33)42)37-39(27)14-22(41)38-13-15(31)12-20(38)28(43)34-19-10-6-8-17(23(19)32)16-7-4-5-9-18(16)30/h4-10,15,20H,2-3,11-14H2,1H3,(H2,33,42)(H,34,43)(H,35,36,40)/t15-,20+/m1/s1
InChIKeyHPJAHYGSSIFMGT-QRWLVFNGSA-N
MW644.10 g/mol
LogP4.76
Rot. Bonds10

About 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (PubChem CID 126641407) has the molecular formula C29H28ClF2N7O4S and a molecular weight of 644.10 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
PubChem CID126641407
Molecular FormulaC29H28ClF2N7O4S
Molecular Weight644.10 g/mol
Exact Mass643.16
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide
SMILESCCCCC(=O)Nc1nc2c(s1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C29H28ClF2N7O4S/c1-2-3-11-21(40)35-29-36-27-25(44-29)24(26(33)42)37-39(27)14-22(41)38-13-15(31)12-20(38)28(43)34-19-10-6-8-17(23(19)32)16-7-4-5-9-18(16)30/h4-10,15,20H,2-3,11-14H2,1H3,(H2,33,42)(H,34,43)(H,35,36,40)/t15-,20+/m1/s1
InChIKeyHPJAHYGSSIFMGT-QRWLVFNGSA-N
XLogP4.76
TPSA152.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.10
LogP ≤ 54.76
H-Bond Donors ≤ 53
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-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide (CID 126641407) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-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-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is CCCCC(=O)Nc1nc2c(s1)c(C(N)=O)nn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
The InChIKey is HPJAHYGSSIFMGT-QRWLVFNGSA-N. The full InChI is InChI=1S/C29H28ClF2N7O4S/c1-2-3-11-21(40)35-29-36-27-25(44-29)24(26(33)42)37-39(27)14-22(41)38-13-15(31)12-20(38)28(43)34-19-10-6-8-17(23(19)32)16-7-4-5-9-18(16)30/h4-10,15,20H,2-3,11-14H2,1H3,(H2,33,42)(H,34,43)(H,35,36,40)/t15-,20+/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-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 644.10 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 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-(pentanoylamino)pyrazolo[5,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 126641407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).