2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide

C29H31FN8O4S — CID 171636971

IUPAC2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(F)ccc1-n1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCN(C5COC5)CC4)c[nH]3)s2)C2CC2)cn1
InChIInChI=1S/C29H31FN8O4S/c1-41-24-11-18(30)2-5-23(24)37-14-20(13-33-37)38(19-3-4-19)29-34-25(27(31)39)26(43-29)22-10-17(12-32-22)28(40)36-8-6-35(7-9-36)21-15-42-16-21/h2,5,10-14,19,21,32H,3-4,6-9,15-16H2,1H3,(H2,31,39)
InChIKeyXLTACCGSAMKVIF-UHFFFAOYSA-N
MW606.68 g/mol
LogP3.03
Rot. Bonds9

About 2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide

2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 171636971) has the molecular formula C29H31FN8O4S and a molecular weight of 606.68 g/mol. Its IUPAC name is 2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID171636971
Molecular FormulaC29H31FN8O4S
Molecular Weight606.68 g/mol
Exact Mass606.22
IUPAC Name2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1cc(F)ccc1-n1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCN(C5COC5)CC4)c[nH]3)s2)C2CC2)cn1
InChIInChI=1S/C29H31FN8O4S/c1-41-24-11-18(30)2-5-23(24)37-14-20(13-33-37)38(19-3-4-19)29-34-25(27(31)39)26(43-29)22-10-17(12-32-22)28(40)36-8-6-35(7-9-36)21-15-42-16-21/h2,5,10-14,19,21,32H,3-4,6-9,15-16H2,1H3,(H2,31,39)
InChIKeyXLTACCGSAMKVIF-UHFFFAOYSA-N
XLogP3.03
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[3-(dimethylamino)propyl]-2-[[4-[[6-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]pyridine-3-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 155514438
5-(4-acetyl-1H-pyrrol-2-yl)-2-[cyclopropyl-[1-(3-methoxy-4-pyridinyl)pyrazol-4-yl]amino]-1,3-thiazole-4-carboxamide
CID 177377362
(12E)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one
CID 163292437
(12E,15S)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one
CID 167064351
(12E,15R)-22-(3-fluoro-2-methoxyanilino)-23-thia-5,8,10,17,21-pentazapentacyclo[17.2.1.16,9.02,7.015,20]tricosa-1(22),2(7),3,5,8,12,19-heptaen-18-one
CID 167064352
[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 169163025
2-[cyclopropyl-[1-(5-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide
CID 171636952
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
2-[cyclopropyl-[1-(5-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide
CID 171636959
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
2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxamide
CID 176059624
(15S)-15-(1H-imidazol-4-ylmethyl)-8-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)-2-oxa-5,8,13,16-tetraazabicyclo[16.3.1]docosa-1(22),18,20-triene-6,14,17-trione
CID 154819793

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide (CID 171636971) is 2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide is COc1cc(F)ccc1-n1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCN(C5COC5)CC4)c[nH]3)s2)C2CC2)cn1.
What is the InChIKey of 2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is XLTACCGSAMKVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O4S/c1-41-24-11-18(30)2-5-23(24)37-14-20(13-33-37)38(19-3-4-19)29-34-25(27(31)39)26(43-29)22-10-17(12-32-22)28(40)36-8-6-35(7-9-36)21-15-42-16-21/h2,5,10-14,19,21,32H,3-4,6-9,15-16H2,1H3,(H2,31,39).
What are the key properties of 2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide?
2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 606.68 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[1-(4-fluoro-2-methoxyphenyl)pyrazol-4-yl]amino]-5-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171636971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).