methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate

C27H25ClF4N6O4S — CID 58164414

IUPACmethyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(-c3ccc(C(F)(F)F)cc3)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1
InChIInChI=1S/C27H25ClF4N6O4S/c1-14(34-26(39)42-2)4-9-21-33-11-10-19(35-21)24-23(18-12-17(29)13-20(22(18)28)38-43(3,40)41)36-25(37-24)15-5-7-16(8-6-15)27(30,31)32/h5-8,10-14,38H,4,9H2,1-3H3,(H,34,39)(H,36,37)/t14-/m0/s1
InChIKeyFOBBZFFPEQEZSK-AWEZNQCLSA-N
MW641.05 g/mol
LogP6.06
Rot. Bonds9

About methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate

methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate (PubChem CID 58164414) has the molecular formula C27H25ClF4N6O4S and a molecular weight of 641.05 g/mol. Its IUPAC name is methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
PubChem CID58164414
Molecular FormulaC27H25ClF4N6O4S
Molecular Weight641.05 g/mol
Exact Mass640.13
IUPAC Namemethyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(-c3ccc(C(F)(F)F)cc3)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1
InChIInChI=1S/C27H25ClF4N6O4S/c1-14(34-26(39)42-2)4-9-21-33-11-10-19(35-21)24-23(18-12-17(29)13-20(22(18)28)38-43(3,40)41)36-25(37-24)15-5-7-16(8-6-15)27(30,31)32/h5-8,10-14,38H,4,9H2,1-3H3,(H,34,39)(H,36,37)/t14-/m0/s1
InChIKeyFOBBZFFPEQEZSK-AWEZNQCLSA-N
XLogP6.06
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.05
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-4-[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
CID 58164412
methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
CID 58164415
methyl N-[(2S)-4-[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
CID 58164531
N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide
CID 58164483
methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 67996779
methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 67996783
methyl N-[(2S)-4-[4-[3-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1-(2-deuteriopropan-2-yl)pyrazol-4-yl]pyrimidin-2-yl]butan-2-yl]carbamate
CID 159408240
[(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
CID 90465613
methyl N-[(2S)-4-[4-[2-tert-butyl-4-[3-methoxy-4-methyl-5-(propan-2-ylsulfonylamino)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
CID 58164466
methyl N-[(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 50996619
N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide
CID 58164509
methyl N-[1-[[4-[3-[2,5-difluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 75601867

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate (CID 58164414) is methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate is COC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(-c3ccc(C(F)(F)F)cc3)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1.
What is the InChIKey of methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate?
The InChIKey is FOBBZFFPEQEZSK-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H25ClF4N6O4S/c1-14(34-26(39)42-2)4-9-21-33-11-10-19(35-21)24-23(18-12-17(29)13-20(22(18)28)38-43(3,40)41)36-25(37-24)15-5-7-16(8-6-15)27(30,31)32/h5-8,10-14,38H,4,9H2,1-3H3,(H,34,39)(H,36,37)/t14-/m0/s1.
What are the key properties of methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate?
methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate has a molecular weight of 641.05 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58164414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).