(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C22H19ClF2N6O3 — CID 134302801

IUPAC(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)C[C@H](F)C2
InChIInChI=1S/C22H19ClF2N6O3/c1-10-17(19(32)21(34)28-22(4-5-22)16-8-26-30-29-16)15-6-11(24)9-31(15)18(10)20(33)27-12-2-3-14(25)13(23)7-12/h2-3,7-8,11H,4-6,9H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)/t11-/m1/s1
InChIKeyJPFXDDPHKHLHFN-LLVKDONJSA-N
MW488.88 g/mol
LogP2.84
Rot. Bonds6

About (6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134302801) has the molecular formula C22H19ClF2N6O3 and a molecular weight of 488.88 g/mol. Its IUPAC name is (6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134302801
Molecular FormulaC22H19ClF2N6O3
Molecular Weight488.88 g/mol
Exact Mass488.12
IUPAC Name(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)C[C@H](F)C2
InChIInChI=1S/C22H19ClF2N6O3/c1-10-17(19(32)21(34)28-22(4-5-22)16-8-26-30-29-16)15-6-11(24)9-31(15)18(10)20(33)27-12-2-3-14(25)13(23)7-12/h2-3,7-8,11H,4-6,9H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)/t11-/m1/s1
InChIKeyJPFXDDPHKHLHFN-LLVKDONJSA-N
XLogP2.84
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.88
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-N-(3,4-difluorophenyl)-8-methyl-7-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
CID 134302792
N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclopentyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
CID 154685530
5-chloro-N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide;N-(3-chloro-4-fluorophenyl)-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
CID 160686497
N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-[[1-(3-methyl-1,2-dihydrotriazol-5-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 163704950
N-(3-fluoro-4-methylphenyl)-2-methyl-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 158459118
N-(3-cyano-5-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285299
N-(3-ethynyl-5-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134599097
N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134302962
N-(3-chloro-4-fluorophenyl)-3-cyano-4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-1-methylpyrrole-2-carboxamide
CID 155082286
2-chloro-N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 139507423
N-(3,4-difluorophenyl)-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 139525111
(2R,4R)-N-(3,4-difluorophenyl)-9-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-7-carboxamide
CID 139507377

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of (6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134302801) is (6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for (6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for (6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)C[C@H](F)C2.
What is the InChIKey of (6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is JPFXDDPHKHLHFN-LLVKDONJSA-N. The full InChI is InChI=1S/C22H19ClF2N6O3/c1-10-17(19(32)21(34)28-22(4-5-22)16-8-26-30-29-16)15-6-11(24)9-31(15)18(10)20(33)27-12-2-3-14(25)13(23)7-12/h2-3,7-8,11H,4-6,9H2,1H3,(H,27,33)(H,28,34)(H,26,29,30)/t11-/m1/s1.
What are the key properties of (6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
(6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 488.88 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(3-chloro-4-fluorophenyl)-6-fluoro-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134302801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).