1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea

C47H37ClF4N8O2S2 — CID 123837967

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea
SMILESCC1=CN=CCC1c1nc(C)sc1-c1ccc(F)c(NC(=O)Nc2ccc(C)c(-c3cc(-c4nc(C)sc4-c4cccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)c4)ccn3)c2)c1
InChIInChI=1S/C47H37ClF4N8O2S2/c1-24-8-10-32(58-46(62)60-40-20-30(9-13-38(40)49)44-42(56-27(4)64-44)34-15-16-53-23-25(34)2)21-35(24)39-19-28(14-17-54-39)41-43(63-26(3)55-41)29-6-5-7-31(18-29)57-45(61)59-33-11-12-37(48)36(22-33)47(50,51)52/h5-14,16-23,34H,15H2,1-4H3,(H2,57,59,61)(H2,58,60,62)
InChIKeyLKASKCVCVVSDTI-UHFFFAOYSA-N
MW921.45 g/mol
LogP14.15
Rot. Bonds9

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea (PubChem CID 123837967) has the molecular formula C47H37ClF4N8O2S2 and a molecular weight of 921.45 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea
PubChem CID123837967
Molecular FormulaC47H37ClF4N8O2S2
Molecular Weight921.45 g/mol
Exact Mass920.21
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea
SMILESCC1=CN=CCC1c1nc(C)sc1-c1ccc(F)c(NC(=O)Nc2ccc(C)c(-c3cc(-c4nc(C)sc4-c4cccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)c4)ccn3)c2)c1
InChIInChI=1S/C47H37ClF4N8O2S2/c1-24-8-10-32(58-46(62)60-40-20-30(9-13-38(40)49)44-42(56-27(4)64-44)34-15-16-53-23-25(34)2)21-35(24)39-19-28(14-17-54-39)41-43(63-26(3)55-41)29-6-5-7-31(18-29)57-45(61)59-33-11-12-37(48)36(22-33)47(50,51)52/h5-14,16-23,34H,15H2,1-4H3,(H2,57,59,61)(H2,58,60,62)
InChIKeyLKASKCVCVVSDTI-UHFFFAOYSA-N
XLogP14.15
TPSA133.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.45
LogP ≤ 514.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]N'-[3-(2-methyl-5-{2-[(2-methyl-1,2,3,4-tetrahydro-7-isoquinolinyl)amino]-4-pyrimidinyl}-1,3-thiazol-4-yl)phenyl]urea
CID 58236878
1-(3-Chlorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
CID 66548181
1-(4-Chlorophenyl)-3-[2-fluoro-3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
CID 68289926
1-[5-[4-(2-Amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea
CID 68290422
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
CID 68351319
1-(4-Chlorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
CID 68351321
1-(4-Chloro-2-fluorophenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
CID 68351360
1-(4-Chlorophenyl)-3-[6-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)cyclohexa-1,3-dien-1-yl]urea
CID 68351385
1-[3-(2-Tert-butyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]-3-(4-chloro-2-fluorophenyl)-1-hydroxyurea
CID 88948700
1-[3-[4-(2-Amino-4-pyridinyl)-2-methyl-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(4-chlorophenyl)urea
CID 90313764
1-(4-Chloro-3-methylphenyl)-3-[2-fluoro-5-(2-methyl-4-pyridin-4-yl-1,3-thiazol-5-yl)phenyl]urea
CID 90326574
3-(4-Chloro-2-fluorophenyl)-1-[3-[2-[2-[ethyl(methyl)amino]ethyl]-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-1-hydroxyurea
CID 123527678

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea (CID 123837967) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea is CC1=CN=CCC1c1nc(C)sc1-c1ccc(F)c(NC(=O)Nc2ccc(C)c(-c3cc(-c4nc(C)sc4-c4cccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)c4)ccn3)c2)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea?
The InChIKey is LKASKCVCVVSDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37ClF4N8O2S2/c1-24-8-10-32(58-46(62)60-40-20-30(9-13-38(40)49)44-42(56-27(4)64-44)34-15-16-53-23-25(34)2)21-35(24)39-19-28(14-17-54-39)41-43(63-26(3)55-41)29-6-5-7-31(18-29)57-45(61)59-33-11-12-37(48)36(22-33)47(50,51)52/h5-14,16-23,34H,15H2,1-4H3,(H2,57,59,61)(H2,58,60,62).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea has a molecular weight of 921.45 g/mol, XLogP of 14.15, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[4-[2-[5-[[2-fluoro-5-[2-methyl-4-(5-methyl-3,4-dihydropyridin-4-yl)-1,3-thiazol-5-yl]phenyl]carbamoylamino]-2-methylphenyl]-4-pyridinyl]-2-methyl-1,3-thiazol-5-yl]phenyl]urea is sourced from PubChem (CID 123837967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).