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

C23H24F5N7O3 — CID 134303065

IUPAC1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-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)c1F)CCC2
InChIInChI=1S/C23H24F5N7O3/c1-10-14(18(36)21(38)34-22(13(29)7-32-30)8-23(27,28)9-22)12-3-2-6-35(12)17(10)20(37)33-11-4-5-31-16(15(11)24)19(25)26/h4-5,7,19,32H,2-3,6,8-9,29-30H2,1H3,(H,34,38)(H,31,33,37)/b13-7-
InChIKeyUVPXASWRSUOJDF-QPEQYQDCSA-N
MW541.48 g/mol
LogP2.20
Rot. Bonds8

About 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-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)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134303065) has the molecular formula C23H24F5N7O3 and a molecular weight of 541.48 g/mol. Its IUPAC name is 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-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)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134303065
Molecular FormulaC23H24F5N7O3
Molecular Weight541.48 g/mol
Exact Mass541.19
IUPAC Name1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-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)c1F)CCC2
InChIInChI=1S/C23H24F5N7O3/c1-10-14(18(36)21(38)34-22(13(29)7-32-30)8-23(27,28)9-22)12-3-2-6-35(12)17(10)20(37)33-11-4-5-31-16(15(11)24)19(25)26/h4-5,7,19,32H,2-3,6,8-9,29-30H2,1H3,(H,34,38)(H,31,33,37)/b13-7-
InChIKeyUVPXASWRSUOJDF-QPEQYQDCSA-N
XLogP2.20
TPSA157.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 52.20
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)-3-fluoro-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)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134303065) is 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-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)-3-fluoro-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)-3-fluoro-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)c1F)CCC2.
What is the InChIKey of 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is UVPXASWRSUOJDF-QPEQYQDCSA-N. The full InChI is InChI=1S/C23H24F5N7O3/c1-10-14(18(36)21(38)34-22(13(29)7-32-30)8-23(27,28)9-22)12-3-2-6-35(12)17(10)20(37)33-11-4-5-31-16(15(11)24)19(25)26/h4-5,7,19,32H,2-3,6,8-9,29-30H2,1H3,(H,34,38)(H,31,33,37)/b13-7-.
What are the key properties of 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-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)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 541.48 g/mol, XLogP of 2.20, 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)-3-fluoro-4-pyridinyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134303065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).