1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C23H25F4N7O3 — CID 134302945

IUPAC1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(/C(N)=C/NN)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1)CCC2
InChIInChI=1S/C23H25F4N7O3/c1-11-16(18(35)21(37)33-22(15(28)8-31-29)9-23(26,27)10-22)14-3-2-6-34(14)17(11)20(36)32-12-4-5-30-13(7-12)19(24)25/h4-5,7-8,19,31H,2-3,6,9-10,28-29H2,1H3,(H,33,37)(H,30,32,36)/b15-8-
InChIKeyXUPBPLPGSAWKHQ-NVNXTCNLSA-N
MW523.49 g/mol
LogP2.06
Rot. Bonds8

About 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134302945) has the molecular formula C23H25F4N7O3 and a molecular weight of 523.49 g/mol. Its IUPAC name is 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134302945
Molecular FormulaC23H25F4N7O3
Molecular Weight523.49 g/mol
Exact Mass523.20
IUPAC Name1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(/C(N)=C/NN)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1)CCC2
InChIInChI=1S/C23H25F4N7O3/c1-11-16(18(35)21(37)33-22(15(28)8-31-29)9-23(26,27)10-22)14-3-2-6-34(14)17(11)20(36)32-12-4-5-30-13(7-12)19(24)25/h4-5,7-8,19,31H,2-3,6,9-10,28-29H2,1H3,(H,33,37)(H,30,32,36)/b15-8-
InChIKeyXUPBPLPGSAWKHQ-NVNXTCNLSA-N
XLogP2.06
TPSA157.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134302945) is 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(/C(N)=C/NN)CC(F)(F)C2)c2n(c1C(=O)Nc1ccnc(C(F)F)c1)CCC2.
What is the InChIKey of 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is XUPBPLPGSAWKHQ-NVNXTCNLSA-N. The full InChI is InChI=1S/C23H25F4N7O3/c1-11-16(18(35)21(37)33-22(15(28)8-31-29)9-23(26,27)10-22)14-3-2-6-34(14)17(11)20(36)32-12-4-5-30-13(7-12)19(24)25/h4-5,7-8,19,31H,2-3,6,9-10,28-29H2,1H3,(H,33,37)(H,30,32,36)/b15-8-.
What are the key properties of 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 523.49 g/mol, XLogP of 2.06, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134302945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).