1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C29H32F2N6O4S — CID 144691601

IUPAC1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCC/C=C1/CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(F)c(OC)c(F)c1
InChIInChI=1S/C29H32F2N6O4S/c1-3-5-19-6-4-9-37(19)16-23-25(18-12-20(30)26(41-2)21(31)13-18)34-29(42-23)35-27(38)22-14-33-24(15-32-22)36-10-7-17(8-11-36)28(39)40/h5,12-15,17H,3-4,6-11,16H2,1-2H3,(H,39,40)(H,34,35,38)/b19-5-
InChIKeyKHYRMZDOLSXXII-IPKBDRFQSA-N
MW598.68 g/mol
LogP5.33
Rot. Bonds9

About 1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 144691601) has the molecular formula C29H32F2N6O4S and a molecular weight of 598.68 g/mol. Its IUPAC name is 1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID144691601
Molecular FormulaC29H32F2N6O4S
Molecular Weight598.68 g/mol
Exact Mass598.22
IUPAC Name1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCC/C=C1/CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(F)c(OC)c(F)c1
InChIInChI=1S/C29H32F2N6O4S/c1-3-5-19-6-4-9-37(19)16-23-25(18-12-20(30)26(41-2)21(31)13-18)34-29(42-23)35-27(38)22-14-33-24(15-32-22)36-10-7-17(8-11-36)28(39)40/h5,12-15,17H,3-4,6-11,16H2,1-2H3,(H,39,40)(H,34,35,38)/b19-5-
InChIKeyKHYRMZDOLSXXII-IPKBDRFQSA-N
XLogP5.33
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 144691601) is 1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CC/C=C1/CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(F)c(OC)c(F)c1.
What is the InChIKey of 1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is KHYRMZDOLSXXII-IPKBDRFQSA-N. The full InChI is InChI=1S/C29H32F2N6O4S/c1-3-5-19-6-4-9-37(19)16-23-25(18-12-20(30)26(41-2)21(31)13-18)34-29(42-23)35-27(38)22-14-33-24(15-32-22)36-10-7-17(8-11-36)28(39)40/h5,12-15,17H,3-4,6-11,16H2,1-2H3,(H,39,40)(H,34,35,38)/b19-5-.
What are the key properties of 1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 598.68 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(3,5-difluoro-4-methoxyphenyl)-5-[[(2Z)-2-propylidenepyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144691601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).