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

C24H22F5N7O3 — CID 134599098

IUPAC(6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-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(C)F)c1F)C[C@H](F)C2
InChIInChI=1S/C24H22F5N7O3/c1-10-16(20(37)22(39)33-23(8-24(28,29)9-23)15-6-31-35-34-15)14-5-12(26)7-36(14)19(10)21(38)32-13-3-4-30-18(11(2)25)17(13)27/h3-4,6,11-12H,5,7-9H2,1-2H3,(H,33,39)(H,30,32,38)(H,31,34,35)/t11?,12-/m1/s1
InChIKeyYEUWBWMGLLYAMS-PIJUOVFKSA-N
MW551.48 g/mol
LogP3.25
Rot. Bonds7

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

(6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134599098) has the molecular formula C24H22F5N7O3 and a molecular weight of 551.48 g/mol. Its IUPAC name is (6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name(6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134599098
Molecular FormulaC24H22F5N7O3
Molecular Weight551.48 g/mol
Exact Mass551.17
IUPAC Name(6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-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(C)F)c1F)C[C@H](F)C2
InChIInChI=1S/C24H22F5N7O3/c1-10-16(20(37)22(39)33-23(8-24(28,29)9-23)15-6-31-35-34-15)14-5-12(26)7-36(14)19(10)21(38)32-13-3-4-30-18(11(2)25)17(13)27/h3-4,6,11-12H,5,7-9H2,1-2H3,(H,33,39)(H,30,32,38)(H,31,34,35)/t11?,12-/m1/s1
InChIKeyYEUWBWMGLLYAMS-PIJUOVFKSA-N
XLogP3.25
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.48
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-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)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of (6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134599098) is (6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for (6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for (6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-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(C)F)c1F)C[C@H](F)C2.
What is the InChIKey of (6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is YEUWBWMGLLYAMS-PIJUOVFKSA-N. The full InChI is InChI=1S/C24H22F5N7O3/c1-10-16(20(37)22(39)33-23(8-24(28,29)9-23)15-6-31-35-34-15)14-5-12(26)7-36(14)19(10)21(38)32-13-3-4-30-18(11(2)25)17(13)27/h3-4,6,11-12H,5,7-9H2,1-2H3,(H,33,39)(H,30,32,38)(H,31,34,35)/t11?,12-/m1/s1.
What are the key properties of (6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
(6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 551.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-6-fluoro-N-[3-fluoro-2-(1-fluoroethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134599098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).