N-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C22H23F2N6O3+ — CID 146725240

IUPACN-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C3=CN[NH2+]N3)CC2)c2n(c1C(=O)Nc1cc(F)cc(F)c1)CCC2
InChIInChI=1S/C22H22F2N6O3/c1-11-17(19(31)21(33)27-22(4-5-22)16-10-25-29-28-16)15-3-2-6-30(15)18(11)20(32)26-14-8-12(23)7-13(24)9-14/h7-10,25,28-29H,2-6H2,1H3,(H,26,32)(H,27,33)/p+1
InChIKeyRGFWTCVENNVACQ-UHFFFAOYSA-O
MW457.46 g/mol
LogP0.53
Rot. Bonds6

About N-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 146725240) has the molecular formula C22H23F2N6O3+ and a molecular weight of 457.46 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID146725240
Molecular FormulaC22H23F2N6O3+
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC NameN-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C3=CN[NH2+]N3)CC2)c2n(c1C(=O)Nc1cc(F)cc(F)c1)CCC2
InChIInChI=1S/C22H22F2N6O3/c1-11-17(19(31)21(33)27-22(4-5-22)16-10-25-29-28-16)15-3-2-6-30(15)18(11)20(32)26-14-8-12(23)7-13(24)9-14/h7-10,25,28-29H,2-6H2,1H3,(H,26,32)(H,27,33)/p+1
InChIKeyRGFWTCVENNVACQ-UHFFFAOYSA-O
XLogP0.53
TPSA120.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 146725240) is N-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(C3=CN[NH2+]N3)CC2)c2n(c1C(=O)Nc1cc(F)cc(F)c1)CCC2.
What is the InChIKey of N-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is RGFWTCVENNVACQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22F2N6O3/c1-11-17(19(31)21(33)27-22(4-5-22)16-10-25-29-28-16)15-3-2-6-30(15)18(11)20(32)26-14-8-12(23)7-13(24)9-14/h7-10,25,28-29H,2-6H2,1H3,(H,26,32)(H,27,33)/p+1.
What are the key properties of N-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 0.53, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-2-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 146725240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).