methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C24H27ClFN7O4S — CID 50996623

IUPACmethyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-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)C3CC3)c2F)n1
InChIInChI=1S/C24H27ClFN7O4S/c1-12(29-24(34)37-2)11-28-23-27-8-7-17(30-23)21-20(31-22(32-21)13-3-4-13)16-9-14(25)10-18(19(16)26)33-38(35,36)15-5-6-15/h7-10,12-13,15,33H,3-6,11H2,1-2H3,(H,29,34)(H,31,32)(H,27,28,30)/t12-/m0/s1
InChIKeyPSDDRKAIAAMWIZ-LBPRGKRZSA-N
MW564.04 g/mol
LogP4.26
Rot. Bonds10

About methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 50996623) has the molecular formula C24H27ClFN7O4S and a molecular weight of 564.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-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-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID50996623
Molecular FormulaC24H27ClFN7O4S
Molecular Weight564.04 g/mol
Exact Mass563.15
IUPAC Namemethyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-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)C3CC3)c2F)n1
InChIInChI=1S/C24H27ClFN7O4S/c1-12(29-24(34)37-2)11-28-23-27-8-7-17(30-23)21-20(31-22(32-21)13-3-4-13)16-9-14(25)10-18(19(16)26)33-38(35,36)15-5-6-15/h7-10,12-13,15,33H,3-6,11H2,1-2H3,(H,29,34)(H,31,32)(H,27,28,30)/t12-/m0/s1
InChIKeyPSDDRKAIAAMWIZ-LBPRGKRZSA-N
XLogP4.26
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.04
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-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-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-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-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 50996623) is methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-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-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-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-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-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)C3CC3)c2F)n1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is PSDDRKAIAAMWIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H27ClFN7O4S/c1-12(29-24(34)37-2)11-28-23-27-8-7-17(30-23)21-20(31-22(32-21)13-3-4-13)16-9-14(25)10-18(19(16)26)33-38(35,36)15-5-6-15/h7-10,12-13,15,33H,3-6,11H2,1-2H3,(H,29,34)(H,31,32)(H,27,28,30)/t12-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 564.04 g/mol, XLogP of 4.26, 10 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-3-(cyclopropylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 50996623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).