[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate

C35H40ClF2N9O3 — CID 138551810

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C35H40ClF2N9O3/c1-33(2,3)18-35(23-9-6-20(7-10-23)22-15-42-46(16-22)24-11-12-24)30(48)47(31(39)43-35)27(17-50-32(49)44-34(4,5)29(37)38)21-8-13-26(36)25(14-21)28-40-19-41-45-28/h6-10,13-16,19,24,27,29H,11-12,17-18H2,1-5H3,(H2,39,43)(H,44,49)(H,40,41,45)/t27-,35-/m1/s1
InChIKeyFZLHFGYEAHNEOS-QYTMHSNXSA-N
MW708.21 g/mol
LogP6.62
Rot. Bonds11

About [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate

[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (PubChem CID 138551810) has the molecular formula C35H40ClF2N9O3 and a molecular weight of 708.21 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
PubChem CID138551810
Molecular FormulaC35H40ClF2N9O3
Molecular Weight708.21 g/mol
Exact Mass707.29
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C35H40ClF2N9O3/c1-33(2,3)18-35(23-9-6-20(7-10-23)22-15-42-46(16-22)24-11-12-24)30(48)47(31(39)43-35)27(17-50-32(49)44-34(4,5)29(37)38)21-8-13-26(36)25(14-21)28-40-19-41-45-28/h6-10,13-16,19,24,27,29H,11-12,17-18H2,1-5H3,(H2,39,43)(H,44,49)(H,40,41,45)/t27-,35-/m1/s1
InChIKeyFZLHFGYEAHNEOS-QYTMHSNXSA-N
XLogP6.62
TPSA156.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.21
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate (CID 138551810) is [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)c3)cc2)N=C(N)N([C@H](COC(=O)NC(C)(C)C(F)F)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is FZLHFGYEAHNEOS-QYTMHSNXSA-N. The full InChI is InChI=1S/C35H40ClF2N9O3/c1-33(2,3)18-35(23-9-6-20(7-10-23)22-15-42-46(16-22)24-11-12-24)30(48)47(31(39)43-35)27(17-50-32(49)44-34(4,5)29(37)38)21-8-13-26(36)25(14-21)28-40-19-41-45-28/h6-10,13-16,19,24,27,29H,11-12,17-18H2,1-5H3,(H2,39,43)(H,44,49)(H,40,41,45)/t27-,35-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate?
[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 708.21 g/mol, XLogP of 6.62, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 138551810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).