(3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide

C19H17ClF4N6O3 — CID 155277114

IUPAC(3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
SMILESO=C(NC1(c2cn[nH]n2)CC(F)(F)C1)C(=O)N1CC[C@H](C(=O)Nc2cc(F)c(F)c(Cl)c2)C1
InChIInChI=1S/C19H17ClF4N6O3/c20-11-3-10(4-12(21)14(11)22)26-15(31)9-1-2-30(6-9)17(33)16(32)27-18(7-19(23,24)8-18)13-5-25-29-28-13/h3-5,9H,1-2,6-8H2,(H,26,31)(H,27,32)(H,25,28,29)/t9-/m0/s1
InChIKeyFAOAERWHKLCXNN-VIFPVBQESA-N
MW488.83 g/mol
LogP1.96
Rot. Bonds4

About (3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide

(3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide (PubChem CID 155277114) has the molecular formula C19H17ClF4N6O3 and a molecular weight of 488.83 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
PubChem CID155277114
Molecular FormulaC19H17ClF4N6O3
Molecular Weight488.83 g/mol
Exact Mass488.10
IUPAC Name(3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
SMILESO=C(NC1(c2cn[nH]n2)CC(F)(F)C1)C(=O)N1CC[C@H](C(=O)Nc2cc(F)c(F)c(Cl)c2)C1
InChIInChI=1S/C19H17ClF4N6O3/c20-11-3-10(4-12(21)14(11)22)26-15(31)9-1-2-30(6-9)17(33)16(32)27-18(7-19(23,24)8-18)13-5-25-29-28-13/h3-5,9H,1-2,6-8H2,(H,26,31)(H,27,32)(H,25,28,29)/t9-/m0/s1
InChIKeyFAOAERWHKLCXNN-VIFPVBQESA-N
XLogP1.96
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.83
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155268767
(3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 155268769
(3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)pyrrolidine-3-carboxamide
CID 155268815
(2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155268817
(3S)-N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide
CID 155268824
(2S,3S)-1-[2-[[3,3-difluoro-1-(5-methyl-2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155277095
(2S,3S)-N-(3-chloro-4-fluoro-5-methylphenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide
CID 155277100
(2S,3S)-N-(3-chloro-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide
CID 155277102
(2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide
CID 155277117
(2S,3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide
CID 155277118
(3S,5S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-5-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155277121
(2S,3S)-1-[2-[[3-(difluoromethyl)-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155277122

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide (CID 155277114) is (3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide is O=C(NC1(c2cn[nH]n2)CC(F)(F)C1)C(=O)N1CC[C@H](C(=O)Nc2cc(F)c(F)c(Cl)c2)C1.
What is the InChIKey of (3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide?
The InChIKey is FAOAERWHKLCXNN-VIFPVBQESA-N. The full InChI is InChI=1S/C19H17ClF4N6O3/c20-11-3-10(4-12(21)14(11)22)26-15(31)9-1-2-30(6-9)17(33)16(32)27-18(7-19(23,24)8-18)13-5-25-29-28-13/h3-5,9H,1-2,6-8H2,(H,26,31)(H,27,32)(H,25,28,29)/t9-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide?
(3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide has a molecular weight of 488.83 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4,5-difluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155277114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).