N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

C21H18ClF2N7OS — CID 130435014

IUPACN-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@H]1[C@@H]2[C@@]1(c1cn[nH]n1)SC(N)=N[C@]2(CF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
InChIInChI=1S/C21H18ClF2N7OS/c1-10-17-20(9-23,29-19(25)33-21(10,17)16-8-27-31-30-16)13-6-12(3-4-14(13)24)28-18(32)15-5-2-11(22)7-26-15/h2-8,10,17H,9H2,1H3,(H2,25,29)(H,28,32)(H,27,30,31)/t10-,17-,20+,21+/m0/s1
InChIKeyXZCIVVNFZQMZHX-VQQFHQPFSA-N
MW489.94 g/mol
LogP3.63
Rot. Bonds5

About N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 130435014) has the molecular formula C21H18ClF2N7OS and a molecular weight of 489.94 g/mol. Its IUPAC name is N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID130435014
Molecular FormulaC21H18ClF2N7OS
Molecular Weight489.94 g/mol
Exact Mass489.10
IUPAC NameN-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@H]1[C@@H]2[C@@]1(c1cn[nH]n1)SC(N)=N[C@]2(CF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
InChIInChI=1S/C21H18ClF2N7OS/c1-10-17-20(9-23,29-19(25)33-21(10,17)16-8-27-31-30-16)13-6-12(3-4-14(13)24)28-18(32)15-5-2-11(22)7-26-15/h2-8,10,17H,9H2,1H3,(H2,25,29)(H,28,32)(H,27,30,31)/t10-,17-,20+,21+/m0/s1
InChIKeyXZCIVVNFZQMZHX-VQQFHQPFSA-N
XLogP3.63
TPSA121.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-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-[(1S,5S,6S,7S)-3-amino-1-[(E)-3-amino-3-oxoprop-1-enyl]-5-(fluoromethyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 130435138
(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-N,N-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide
CID 118866335
N-[3-[(1R,5S)-3-amino-1-(cyanomethyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 145015850
N-[3-[(4S,5S,6S)-2-amino-4,6-bis(fluoromethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 126488369
(E)-3-[(1S,5S,6S)-3-amino-5-[5-[(5-chloropyridine-2-carbonyl)amino]-2-fluorophenyl]-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]pent-2-enoic acid
CID 118866434
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-[(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,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 130435309
N-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 130435270
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,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(propan-2-yloxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488083
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-6-(2,2,2-trifluoroethoxymethyl)-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 126488065

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 130435014) is N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-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,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is C[C@H]1[C@@H]2[C@@]1(c1cn[nH]n1)SC(N)=N[C@]2(CF)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F.
What is the InChIKey of N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is XZCIVVNFZQMZHX-VQQFHQPFSA-N. The full InChI is InChI=1S/C21H18ClF2N7OS/c1-10-17-20(9-23,29-19(25)33-21(10,17)16-8-27-31-30-16)13-6-12(3-4-14(13)24)28-18(32)15-5-2-11(22)7-26-15/h2-8,10,17H,9H2,1H3,(H2,25,29)(H,28,32)(H,27,30,31)/t10-,17-,20+,21+/m0/s1.
What are the key properties of N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 489.94 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5S,6S,7S)-3-amino-5-(fluoromethyl)-7-methyl-1-(2H-triazol-4-yl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 130435014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).