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

C26H30ClFN6O4S — CID 58164531

IUPACmethyl N-[(2S)-4-[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)cc(NS(=O)(=O)CC3CC3)c2F)n1
InChIInChI=1S/C26H30ClFN6O4S/c1-14(30-26(35)38-2)3-8-21-29-10-9-19(31-21)24-23(32-25(33-24)16-6-7-16)18-11-17(27)12-20(22(18)28)34-39(36,37)13-15-4-5-15/h9-12,14-16,34H,3-8,13H2,1-2H3,(H,30,35)(H,32,33)/t14-/m0/s1
InChIKeyMFZBGBRFUHCLQG-AWEZNQCLSA-N
MW577.08 g/mol
LogP5.03
Rot. Bonds11

About 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

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 (PubChem CID 58164531) has the molecular formula C26H30ClFN6O4S and a molecular weight of 577.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl N-[(2S)-4-[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
PubChem CID58164531
Molecular FormulaC26H30ClFN6O4S
Molecular Weight577.08 g/mol
Exact Mass576.17
IUPAC Namemethyl N-[(2S)-4-[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)cc(NS(=O)(=O)CC3CC3)c2F)n1
InChIInChI=1S/C26H30ClFN6O4S/c1-14(30-26(35)38-2)3-8-21-29-10-9-19(31-21)24-23(32-25(33-24)16-6-7-16)18-11-17(27)12-20(22(18)28)34-39(36,37)13-15-4-5-15/h9-12,14-16,34H,3-8,13H2,1-2H3,(H,30,35)(H,32,33)/t14-/m0/s1
InChIKeyMFZBGBRFUHCLQG-AWEZNQCLSA-N
XLogP5.03
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@@H](C)CCc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(Cl)cc(NS(=O)(=O)CC3CC3)c2F)n1.
What is the InChIKey of 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?
The InChIKey is MFZBGBRFUHCLQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H30ClFN6O4S/c1-14(30-26(35)38-2)3-8-21-29-10-9-19(31-21)24-23(32-25(33-24)16-6-7-16)18-11-17(27)12-20(22(18)28)34-39(36,37)13-15-4-5-15/h9-12,14-16,34H,3-8,13H2,1-2H3,(H,30,35)(H,32,33)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 577.08 g/mol, XLogP of 5.03, 11 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-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58164531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).