N-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine

C25H29F4N7O3 — CID 142295105

IUPACN-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine
SMILESCNc1ccnc(C(F)F)c1.Cc1c(C(=O)C(=O)NC2(/C(N)=C/NN)CC(F)(F)C2)c2n(c1C=O)C1CC1C2
InChIInChI=1S/C18H21F2N5O3.C7H8F2N2/c1-8-12(5-26)25-10-2-9(10)3-11(25)14(8)15(27)16(28)24-17(13(21)4-23-22)6-18(19,20)7-17;1-10-5-2-3-11-6(4-5)7(8)9/h4-5,9-10,23H,2-3,6-7,21-22H2,1H3,(H,24,28);2-4,7H,1H3,(H,10,11)/b13-4-;
InChIKeyFYLDTYUXNUZISQ-REVZYDSWSA-N
MW551.55 g/mol
LogP2.52
Rot. Bonds8

About N-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine

N-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine (PubChem CID 142295105) has the molecular formula C25H29F4N7O3 and a molecular weight of 551.55 g/mol. Its IUPAC name is N-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine.

Molecular Properties

Compound NameN-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine
PubChem CID142295105
Molecular FormulaC25H29F4N7O3
Molecular Weight551.55 g/mol
Exact Mass551.23
IUPAC NameN-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine
SMILESCNc1ccnc(C(F)F)c1.Cc1c(C(=O)C(=O)NC2(/C(N)=C/NN)CC(F)(F)C2)c2n(c1C=O)C1CC1C2
InChIInChI=1S/C18H21F2N5O3.C7H8F2N2/c1-8-12(5-26)25-10-2-9(10)3-11(25)14(8)15(27)16(28)24-17(13(21)4-23-22)6-18(19,20)7-17;1-10-5-2-3-11-6(4-5)7(8)9/h4-5,9-10,23H,2-3,6-7,21-22H2,1H3,(H,24,28);2-4,7H,1H3,(H,10,11)/b13-4-;
InChIKeyFYLDTYUXNUZISQ-REVZYDSWSA-N
XLogP2.52
TPSA157.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine?
The IUPAC name of N-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine (CID 142295105) is N-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine.
What is the SMILES notation for N-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine?
The canonical SMILES for N-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine is CNc1ccnc(C(F)F)c1.Cc1c(C(=O)C(=O)NC2(/C(N)=C/NN)CC(F)(F)C2)c2n(c1C=O)C1CC1C2.
What is the InChIKey of N-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine?
The InChIKey is FYLDTYUXNUZISQ-REVZYDSWSA-N. The full InChI is InChI=1S/C18H21F2N5O3.C7H8F2N2/c1-8-12(5-26)25-10-2-9(10)3-11(25)14(8)15(27)16(28)24-17(13(21)4-23-22)6-18(19,20)7-17;1-10-5-2-3-11-6(4-5)7(8)9/h4-5,9-10,23H,2-3,6-7,21-22H2,1H3,(H,24,28);2-4,7H,1H3,(H,10,11)/b13-4-;.
What are the key properties of N-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine?
N-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine has a molecular weight of 551.55 g/mol, XLogP of 2.52, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-1-amino-2-hydrazinylethenyl]-3,3-difluorocyclobutyl]-2-(9-formyl-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-dien-7-yl)-2-oxoacetamide;2-(difluoromethyl)-N-methylpyridin-4-amine is sourced from PubChem (CID 142295105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).