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

C23H23F6N7O3 — CID 134302964

IUPAC1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-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)CC(F)C2
InChIInChI=1S/C23H23F6N7O3/c1-9-14(18(37)21(39)35-22(13(30)5-33-31)7-23(28,29)8-22)12-4-10(24)6-36(12)17(9)20(38)34-11-2-3-32-16(15(11)25)19(26)27/h2-3,5,10,19,33H,4,6-8,30-31H2,1H3,(H,35,39)(H,32,34,38)/b13-5-
InChIKeyCQGNCTFRXPZFBN-ACAGNQJTSA-N
MW559.47 g/mol
LogP2.14
Rot. Bonds8

About 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-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]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134302964) has the molecular formula C23H23F6N7O3 and a molecular weight of 559.47 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]-6-fluoro-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]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134302964
Molecular FormulaC23H23F6N7O3
Molecular Weight559.47 g/mol
Exact Mass559.18
IUPAC Name1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-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)CC(F)C2
InChIInChI=1S/C23H23F6N7O3/c1-9-14(18(37)21(39)35-22(13(30)5-33-31)7-23(28,29)8-22)12-4-10(24)6-36(12)17(9)20(38)34-11-2-3-32-16(15(11)25)19(26)27/h2-3,5,10,19,33H,4,6-8,30-31H2,1H3,(H,35,39)(H,32,34,38)/b13-5-
InChIKeyCQGNCTFRXPZFBN-ACAGNQJTSA-N
XLogP2.14
TPSA157.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 52.14
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]-6-fluoro-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]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134302964) is 1-[2-[[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]amino]-2-oxoacetyl]-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-6-fluoro-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]-6-fluoro-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]-6-fluoro-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)CC(F)C2.
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]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is CQGNCTFRXPZFBN-ACAGNQJTSA-N. The full InChI is InChI=1S/C23H23F6N7O3/c1-9-14(18(37)21(39)35-22(13(30)5-33-31)7-23(28,29)8-22)12-4-10(24)6-36(12)17(9)20(38)34-11-2-3-32-16(15(11)25)19(26)27/h2-3,5,10,19,33H,4,6-8,30-31H2,1H3,(H,35,39)(H,32,34,38)/b13-5-.
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]-6-fluoro-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]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 559.47 g/mol, XLogP of 2.14, 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]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134302964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).