N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

C19H15ClF4N4O2 — CID 126755089

IUPACN-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@H]1[C@@H]2OC(N)=N[C@](c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)(C(F)(F)F)[C@H]12
InChIInChI=1S/C19H15ClF4N4O2/c1-8-14-15(8)30-17(25)28-18(14,19(22,23)24)11-6-10(3-4-12(11)21)27-16(29)13-5-2-9(20)7-26-13/h2-8,14-15H,1H3,(H2,25,28)(H,27,29)/t8-,14+,15-,18-/m0/s1
InChIKeyKQTFPGVHBIEYLZ-JTOMDQKESA-N
MW442.80 g/mol
LogP3.86
Rot. Bonds3

About N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 126755089) has the molecular formula C19H15ClF4N4O2 and a molecular weight of 442.80 g/mol. Its IUPAC name is N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID126755089
Molecular FormulaC19H15ClF4N4O2
Molecular Weight442.80 g/mol
Exact Mass442.08
IUPAC NameN-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@@H]1[C@@H]2OC(N)=N[C@](c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)(C(F)(F)F)[C@H]12
InChIInChI=1S/C19H15ClF4N4O2/c1-8-14-15(8)30-17(25)28-18(14,19(22,23)24)11-6-10(3-4-12(11)21)27-16(29)13-5-2-9(20)7-26-13/h2-8,14-15H,1H3,(H2,25,28)(H,27,29)/t8-,14+,15-,18-/m0/s1
InChIKeyKQTFPGVHBIEYLZ-JTOMDQKESA-N
XLogP3.86
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.80
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-5-chloropyridine-2-carboxamide
CID 118242033
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 71667733
N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-7-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 90401172
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 71516862
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-4aH-cyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53250003
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 72548199
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 71667594
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 75603740
N-[3-[(8aS)-2-amino-4,4a,5,6,7,8-hexahydro-3,1-benzoxazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 53251519
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118440825
5-chloro-N-[3-[(4S,6S)-2-[(5-chloropyridine-2-carbonyl)amino]-6-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazin-6-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 90375492
N-[3-[(4aR,5S,8aR)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952280

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 126755089) is N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is C[C@@H]1[C@@H]2OC(N)=N[C@](c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F)(C(F)(F)F)[C@H]12.
What is the InChIKey of N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is KQTFPGVHBIEYLZ-JTOMDQKESA-N. The full InChI is InChI=1S/C19H15ClF4N4O2/c1-8-14-15(8)30-17(25)28-18(14,19(22,23)24)11-6-10(3-4-12(11)21)27-16(29)13-5-2-9(20)7-26-13/h2-8,14-15H,1H3,(H2,25,28)(H,27,29)/t8-,14+,15-,18-/m0/s1.
What are the key properties of N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 442.80 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5R,6S,7S)-3-amino-7-methyl-5-(trifluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 126755089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).