[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate

C32H32ClF4N9O3 — CID 138551818

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N2CC(F)(F)C2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C32H32ClF4N9O3/c1-30(2,3)14-32(21-7-4-18(5-8-21)20-11-41-45(12-20)27(34)35)26(47)46(28(38)42-32)24(13-49-29(48)44-15-31(36,37)16-44)19-6-9-23(33)22(10-19)25-39-17-40-43-25/h4-12,17,24,27H,13-16H2,1-3H3,(H2,38,42)(H,39,40,43)/t24-,32-/m1/s1
InChIKeyNRPIAQISVKJVKC-GPNASLBKSA-N
MW702.11 g/mol
LogP6.00
Rot. Bonds9

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate (PubChem CID 138551818) has the molecular formula C32H32ClF4N9O3 and a molecular weight of 702.11 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate
PubChem CID138551818
Molecular FormulaC32H32ClF4N9O3
Molecular Weight702.11 g/mol
Exact Mass701.23
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N2CC(F)(F)C2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C32H32ClF4N9O3/c1-30(2,3)14-32(21-7-4-18(5-8-21)20-11-41-45(12-20)27(34)35)26(47)46(28(38)42-32)24(13-49-29(48)44-15-31(36,37)16-44)19-6-9-23(33)22(10-19)25-39-17-40-43-25/h4-12,17,24,27H,13-16H2,1-3H3,(H2,38,42)(H,39,40,43)/t24-,32-/m1/s1
InChIKeyNRPIAQISVKJVKC-GPNASLBKSA-N
XLogP6.00
TPSA147.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.11
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate (CID 138551818) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N2CC(F)(F)C2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate?
The InChIKey is NRPIAQISVKJVKC-GPNASLBKSA-N. The full InChI is InChI=1S/C32H32ClF4N9O3/c1-30(2,3)14-32(21-7-4-18(5-8-21)20-11-41-45(12-20)27(34)35)26(47)46(28(38)42-32)24(13-49-29(48)44-15-31(36,37)16-44)19-6-9-23(33)22(10-19)25-39-17-40-43-25/h4-12,17,24,27H,13-16H2,1-3H3,(H2,38,42)(H,39,40,43)/t24-,32-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate?
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate has a molecular weight of 702.11 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 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-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]ethyl] 3,3-difluoroazetidine-1-carboxylate is sourced from PubChem (CID 138551818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).