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

C23H21F4N7O3 — CID 134285242

IUPACN-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-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)c1)CCC2
InChIInChI=1S/C23H21F4N7O3/c1-11-16(18(35)21(37)31-22(9-23(26,27)10-22)15-8-29-33-32-15)14-3-2-6-34(14)17(11)20(36)30-12-4-5-28-13(7-12)19(24)25/h4-5,7-8,19H,2-3,6,9-10H2,1H3,(H,31,37)(H,28,30,36)(H,29,32,33)
InChIKeyHXJQSAQAQAPTAI-UHFFFAOYSA-N
MW519.46 g/mol
LogP3.07
Rot. Bonds7

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

N-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285242) has the molecular formula C23H21F4N7O3 and a molecular weight of 519.46 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285242
Molecular FormulaC23H21F4N7O3
Molecular Weight519.46 g/mol
Exact Mass519.16
IUPAC NameN-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-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)c1)CCC2
InChIInChI=1S/C23H21F4N7O3/c1-11-16(18(35)21(37)31-22(9-23(26,27)10-22)15-8-29-33-32-15)14-3-2-6-34(14)17(11)20(36)30-12-4-5-28-13(7-12)19(24)25/h4-5,7-8,19H,2-3,6,9-10H2,1H3,(H,31,37)(H,28,30,36)(H,29,32,33)
InChIKeyHXJQSAQAQAPTAI-UHFFFAOYSA-N
XLogP3.07
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285242) is N-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-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)c1)CCC2.
What is the InChIKey of N-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is HXJQSAQAQAPTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N7O3/c1-11-16(18(35)21(37)31-22(9-23(26,27)10-22)15-8-29-33-32-15)14-3-2-6-34(14)17(11)20(36)30-12-4-5-28-13(7-12)19(24)25/h4-5,7-8,19H,2-3,6,9-10H2,1H3,(H,31,37)(H,28,30,36)(H,29,32,33).
What are the key properties of N-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 519.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-4-pyridinyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).