methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C24H26ClF4N7O4S — CID 50996798

IUPACmethyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)cc(NS(=O)(=O)CCC(F)(F)F)c2F)n1
InChIInChI=1S/C24H26ClF4N7O4S/c1-12(32-23(37)40-2)11-31-22-30-7-5-16(33-22)20-19(34-21(35-20)13-3-4-13)15-9-14(25)10-17(18(15)26)36-41(38,39)8-6-24(27,28)29/h5,7,9-10,12-13,36H,3-4,6,8,11H2,1-2H3,(H,32,37)(H,34,35)(H,30,31,33)/t12-/m0/s1
InChIKeyYCCLPJNCXZAVHV-LBPRGKRZSA-N
MW620.03 g/mol
LogP5.05
Rot. Bonds11

About methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 50996798) has the molecular formula C24H26ClF4N7O4S and a molecular weight of 620.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID50996798
Molecular FormulaC24H26ClF4N7O4S
Molecular Weight620.03 g/mol
Exact Mass619.14
IUPAC Namemethyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)cc(NS(=O)(=O)CCC(F)(F)F)c2F)n1
InChIInChI=1S/C24H26ClF4N7O4S/c1-12(32-23(37)40-2)11-31-22-30-7-5-16(33-22)20-19(34-21(35-20)13-3-4-13)15-9-14(25)10-17(18(15)26)36-41(38,39)8-6-24(27,28)29/h5,7,9-10,12-13,36H,3-4,6,8,11H2,1-2H3,(H,32,37)(H,34,35)(H,30,31,33)/t12-/m0/s1
InChIKeyYCCLPJNCXZAVHV-LBPRGKRZSA-N
XLogP5.05
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.03
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 50996798) is methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)cc(NS(=O)(=O)CCC(F)(F)F)c2F)n1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is YCCLPJNCXZAVHV-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H26ClF4N7O4S/c1-12(32-23(37)40-2)11-31-22-30-7-5-16(33-22)20-19(34-21(35-20)13-3-4-13)15-9-14(25)10-17(18(15)26)36-41(38,39)8-6-24(27,28)29/h5,7,9-10,12-13,36H,3-4,6,8,11H2,1-2H3,(H,32,37)(H,34,35)(H,30,31,33)/t12-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 620.03 g/mol, XLogP of 5.05, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[4-[4-[5-chloro-2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 50996798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).