(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C23H19F6N7O3 — CID 134302946

IUPAC(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)C[C@H](F)C2
InChIInChI=1S/C23H19F6N7O3/c1-9-14(18(37)21(39)33-22(7-23(28,29)8-22)13-5-31-35-34-13)12-4-10(24)6-36(12)17(9)20(38)32-11-2-3-30-16(15(11)25)19(26)27/h2-3,5,10,19H,4,6-8H2,1H3,(H,33,39)(H,30,32,38)(H,31,34,35)/t10-/m1/s1
InChIKeyNWCWKHIJEKDBDZ-SNVBAGLBSA-N
MW555.44 g/mol
LogP3.16
Rot. Bonds7

About (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134302946) has the molecular formula C23H19F6N7O3 and a molecular weight of 555.44 g/mol. Its IUPAC name is (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134302946
Molecular FormulaC23H19F6N7O3
Molecular Weight555.44 g/mol
Exact Mass555.15
IUPAC Name(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)C[C@H](F)C2
InChIInChI=1S/C23H19F6N7O3/c1-9-14(18(37)21(39)33-22(7-23(28,29)8-22)13-5-31-35-34-13)12-4-10(24)6-36(12)17(9)20(38)32-11-2-3-30-16(15(11)25)19(26)27/h2-3,5,10,19H,4,6-8H2,1H3,(H,33,39)(H,30,32,38)(H,31,34,35)/t10-/m1/s1
InChIKeyNWCWKHIJEKDBDZ-SNVBAGLBSA-N
XLogP3.16
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.44
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134302946) is (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1F)C[C@H](F)C2.
What is the InChIKey of (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is NWCWKHIJEKDBDZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C23H19F6N7O3/c1-9-14(18(37)21(39)33-22(7-23(28,29)8-22)13-5-31-35-34-13)12-4-10(24)6-36(12)17(9)20(38)32-11-2-3-30-16(15(11)25)19(26)27/h2-3,5,10,19H,4,6-8H2,1H3,(H,33,39)(H,30,32,38)(H,31,34,35)/t10-/m1/s1.
What are the key properties of (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
(6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 555.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134302946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).