N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane

C23H25ClF2N4O3S — CID 145015745

IUPACN-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane
SMILESC=CC(=O)OCC.CF.NC1=NC(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C2CC2S1
InChIInChI=1S/C17H14ClFN4OS.C5H8O2.CH3F/c18-8-1-4-13(21-7-8)16(24)22-9-2-3-12(19)10(5-9)15-11-6-14(11)25-17(20)23-15;1-3-5(6)7-4-2;1-2/h1-5,7,11,14-15H,6H2,(H2,20,23)(H,22,24);3H,1,4H2,2H3;1H3
InChIKeyBPKZZIBTQISSEH-UHFFFAOYSA-N
MW510.99 g/mol
LogP4.94
Rot. Bonds5

About N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane

N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane (PubChem CID 145015745) has the molecular formula C23H25ClF2N4O3S and a molecular weight of 510.99 g/mol. Its IUPAC name is N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane.

Molecular Properties

Compound NameN-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane
PubChem CID145015745
Molecular FormulaC23H25ClF2N4O3S
Molecular Weight510.99 g/mol
Exact Mass510.13
IUPAC NameN-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane
SMILESC=CC(=O)OCC.CF.NC1=NC(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C2CC2S1
InChIInChI=1S/C17H14ClFN4OS.C5H8O2.CH3F/c18-8-1-4-13(21-7-8)16(24)22-9-2-3-12(19)10(5-9)15-11-6-14(11)25-17(20)23-15;1-3-5(6)7-4-2;1-2/h1-5,7,11,14-15H,6H2,(H2,20,23)(H,22,24);3H,1,4H2,2H3;1H3
InChIKeyBPKZZIBTQISSEH-UHFFFAOYSA-N
XLogP4.94
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[5-[(Z)-2-(5-chloro-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 145255097
N-[3-[(5S)-2-amino-5-[formyl(2,2,2-trifluoroethyl)amino]-6-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 145015845
5-(5-bromo-2-fluorophenyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 142379200
N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 126634016
N-[3-[(5S)-6-amino-5-cyano-3,5-dimethyl-3,4-dihydro-2H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 145279664
5-chloro-N-[4-fluoro-3-(hydroxymethyl)phenyl]pyridine-2-carboxamide
CID 90238140
N-[3-(5-amino-1-oxo-9-oxa-1λ4-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 144538900
5-chloro-N-(3-iodo-4-methylphenyl)pyridine-2-carboxamide
CID 113238388
N-[3-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methylpyridine-2-carboxamide;methanamine
CID 144715703
N-[3-(3-amino-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 130394739
N-[3-[5-amino-6-(cyclopropylmethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126633941
N-[3-[(1S,5R,6S)-3-amino-1-(hydroxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 118866032

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane?
The IUPAC name of N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane (CID 145015745) is N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane.
What is the SMILES notation for N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane?
The canonical SMILES for N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane is C=CC(=O)OCC.CF.NC1=NC(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C2CC2S1.
What is the InChIKey of N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane?
The InChIKey is BPKZZIBTQISSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4OS.C5H8O2.CH3F/c18-8-1-4-13(21-7-8)16(24)22-9-2-3-12(19)10(5-9)15-11-6-14(11)25-17(20)23-15;1-3-5(6)7-4-2;1-2/h1-5,7,11,14-15H,6H2,(H2,20,23)(H,22,24);3H,1,4H2,2H3;1H3.
What are the key properties of N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane?
N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane has a molecular weight of 510.99 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide;ethyl prop-2-enoate;fluoromethane is sourced from PubChem (CID 145015745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).