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

C23H21FN6O4S — CID 171636955

IUPACmethyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2sc(N(c3cnn(-c4ccc(F)cc4OC)c3)C3CC3)nc2C(N)=O)c1
InChIInChI=1S/C23H21FN6O4S/c1-33-18-8-13(24)3-6-17(18)29-11-15(10-27-29)30(14-4-5-14)23-28-19(21(25)31)20(35-23)16-7-12(9-26-16)22(32)34-2/h3,6-11,14,26H,4-5H2,1-2H3,(H2,25,31)
InChIKeyZYJQWNBZRJQEFK-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.66
Rot. Bonds8

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

methyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate (PubChem CID 171636955) has the molecular formula C23H21FN6O4S and a molecular weight of 496.52 g/mol. Its IUPAC name is methyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate
PubChem CID171636955
Molecular FormulaC23H21FN6O4S
Molecular Weight496.52 g/mol
Exact Mass496.13
IUPAC Namemethyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2sc(N(c3cnn(-c4ccc(F)cc4OC)c3)C3CC3)nc2C(N)=O)c1
InChIInChI=1S/C23H21FN6O4S/c1-33-18-8-13(24)3-6-17(18)29-11-15(10-27-29)30(14-4-5-14)23-28-19(21(25)31)20(35-23)16-7-12(9-26-16)22(32)34-2/h3,6-11,14,26H,4-5H2,1-2H3,(H2,25,31)
InChIKeyZYJQWNBZRJQEFK-UHFFFAOYSA-N
XLogP3.66
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate (CID 171636955) is methyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(-c2sc(N(c3cnn(-c4ccc(F)cc4OC)c3)C3CC3)nc2C(N)=O)c1.
What is the InChIKey of methyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is ZYJQWNBZRJQEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O4S/c1-33-18-8-13(24)3-6-17(18)29-11-15(10-27-29)30(14-4-5-14)23-28-19(21(25)31)20(35-23)16-7-12(9-26-16)22(32)34-2/h3,6-11,14,26H,4-5H2,1-2H3,(H2,25,31).
What are the key properties of methyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate?
methyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 496.52 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-carbamoyl-2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-1,3-thiazol-5-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 171636955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).