5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid

C22H19FN6O4S — CID 171636968

IUPAC5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid
SMILESCOc1cc(F)ccc1-n1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)O)c[nH]3)s2)C2CC2)cn1
InChIInChI=1S/C22H19FN6O4S/c1-33-17-7-12(23)2-5-16(17)28-10-14(9-26-28)29(13-3-4-13)22-27-18(20(24)30)19(34-22)15-6-11(8-25-15)21(31)32/h2,5-10,13,25H,3-4H2,1H3,(H2,24,30)(H,31,32)
InChIKeyPPMZZLKVPJVGSV-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.57
Rot. Bonds8

About 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid

5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid (PubChem CID 171636968) has the molecular formula C22H19FN6O4S and a molecular weight of 482.50 g/mol. Its IUPAC name is 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid
PubChem CID171636968
Molecular FormulaC22H19FN6O4S
Molecular Weight482.50 g/mol
Exact Mass482.12
IUPAC Name5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid
SMILESCOc1cc(F)ccc1-n1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)O)c[nH]3)s2)C2CC2)cn1
InChIInChI=1S/C22H19FN6O4S/c1-33-17-7-12(23)2-5-16(17)28-10-14(9-26-28)29(13-3-4-13)22-27-18(20(24)30)19(34-22)15-6-11(8-25-15)21(31)32/h2,5-10,13,25H,3-4H2,1H3,(H2,24,30)(H,31,32)
InChIKeyPPMZZLKVPJVGSV-UHFFFAOYSA-N
XLogP3.57
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid (CID 171636968) is 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid is COc1cc(F)ccc1-n1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)O)c[nH]3)s2)C2CC2)cn1.
What is the InChIKey of 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is PPMZZLKVPJVGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O4S/c1-33-17-7-12(23)2-5-16(17)28-10-14(9-26-28)29(13-3-4-13)22-27-18(20(24)30)19(34-22)15-6-11(8-25-15)21(31)32/h2,5-10,13,25H,3-4H2,1H3,(H2,24,30)(H,31,32).
What are the key properties of 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid?
5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 482.50 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 171636968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).