[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate

C31H28ClF6N9O3 — CID 138551930

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate
SMILESCCC[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N[C@@H]2CC2(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C31H28ClF6N9O3/c1-2-9-30(19-6-3-16(4-7-19)18-12-41-45(13-18)27(35)36)26(48)46(28(39)44-30)22(14-50-29(49)43-23-11-31(23,37)38)17-5-8-20(32)21(10-17)47-25(24(33)34)40-15-42-47/h3-8,10,12-13,15,22-24,27H,2,9,11,14H2,1H3,(H2,39,44)(H,43,49)/t22-,23-,30-/m1/s1
InChIKeyMEPSKAGKIXRFQY-IQLGONJTSA-N
MW724.07 g/mol
LogP6.14
Rot. Bonds12

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate (PubChem CID 138551930) has the molecular formula C31H28ClF6N9O3 and a molecular weight of 724.07 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate
PubChem CID138551930
Molecular FormulaC31H28ClF6N9O3
Molecular Weight724.07 g/mol
Exact Mass723.19
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate
SMILESCCC[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N[C@@H]2CC2(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C31H28ClF6N9O3/c1-2-9-30(19-6-3-16(4-7-19)18-12-41-45(13-18)27(35)36)26(48)46(28(39)44-30)22(14-50-29(49)43-23-11-31(23,37)38)17-5-8-20(32)21(10-17)47-25(24(33)34)40-15-42-47/h3-8,10,12-13,15,22-24,27H,2,9,11,14H2,1H3,(H2,39,44)(H,43,49)/t22-,23-,30-/m1/s1
InChIKeyMEPSKAGKIXRFQY-IQLGONJTSA-N
XLogP6.14
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.07
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate 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]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate (CID 138551930) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate is CCC[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)N[C@@H]2CC2(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate?
The InChIKey is MEPSKAGKIXRFQY-IQLGONJTSA-N. The full InChI is InChI=1S/C31H28ClF6N9O3/c1-2-9-30(19-6-3-16(4-7-19)18-12-41-45(13-18)27(35)36)26(48)46(28(39)44-30)22(14-50-29(49)43-23-11-31(23,37)38)17-5-8-20(32)21(10-17)47-25(24(33)34)40-15-42-47/h3-8,10,12-13,15,22-24,27H,2,9,11,14H2,1H3,(H2,39,44)(H,43,49)/t22-,23-,30-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate?
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate has a molecular weight of 724.07 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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]-5-oxo-4-propylimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[(1R)-2,2-difluorocyclopropyl]carbamate is sourced from PubChem (CID 138551930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).