N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide

C19H18ClF2N5O2S — CID 118865978

IUPACN-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide
SMILESCOc1ncc(NC(=O)c2ccc(Cl)cn2)cc1[C@@]1(C)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C19H18ClF2N5O2S/c1-18(13-6-19(13,16(21)22)30-17(23)27-18)11-5-10(8-25-15(11)29-2)26-14(28)12-4-3-9(20)7-24-12/h3-5,7-8,13,16H,6H2,1-2H3,(H2,23,27)(H,26,28)/t13-,18+,19-/m0/s1
InChIKeyRIZQTEARTZZGMY-BKTGTZMESA-N
MW453.90 g/mol
LogP3.69
Rot. Bonds5

About N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide

N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide (PubChem CID 118865978) has the molecular formula C19H18ClF2N5O2S and a molecular weight of 453.90 g/mol. Its IUPAC name is N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide
PubChem CID118865978
Molecular FormulaC19H18ClF2N5O2S
Molecular Weight453.90 g/mol
Exact Mass453.08
IUPAC NameN-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide
SMILESCOc1ncc(NC(=O)c2ccc(Cl)cn2)cc1[C@@]1(C)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C19H18ClF2N5O2S/c1-18(13-6-19(13,16(21)22)30-17(23)27-18)11-5-10(8-25-15(11)29-2)26-14(28)12-4-3-9(20)7-24-12/h3-5,7-8,13,16H,6H2,1-2H3,(H2,23,27)(H,26,28)/t13-,18+,19-/m0/s1
InChIKeyRIZQTEARTZZGMY-BKTGTZMESA-N
XLogP3.69
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(methoxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 126488347
N-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 118884907
N-[3-[2-amino-4-(4-methoxyphenyl)-5H-1,3-thiazol-4-yl]phenyl]-3,5-dichloropyridine-2-carboxamide
CID 53242151
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-methoxyphenyl]-5-chloropyridine-2-carboxamide
CID 57626952
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-(methoxymethyl)phenyl]-5-chloropyridine-2-carboxamide
CID 57627308
N-[3-[2-amino-4-[4-(trifluoromethoxy)phenyl]-5H-1,3-thiazol-4-yl]phenyl]-3,5-dichloropyridine-2-carboxamide
CID 68254044
N-(5-((4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl)-6-methoxypyridin-3-yl)-5-chloropicolinamide
CID 86732213
N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
CID 90412901
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-propan-2-yloxyphenyl]-5-chloropyridine-2-carboxamide
CID 57627943
N-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide
CID 117869335
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
CID 90414897
US20160046618, Example 99
CID 118865792

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide (CID 118865978) is N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide is COc1ncc(NC(=O)c2ccc(Cl)cn2)cc1[C@@]1(C)N=C(N)S[C@@]2(C(F)F)C[C@@H]12.
What is the InChIKey of N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide?
The InChIKey is RIZQTEARTZZGMY-BKTGTZMESA-N. The full InChI is InChI=1S/C19H18ClF2N5O2S/c1-18(13-6-19(13,16(21)22)30-17(23)27-18)11-5-10(8-25-15(11)29-2)26-14(28)12-4-3-9(20)7-24-12/h3-5,7-8,13,16H,6H2,1-2H3,(H2,23,27)(H,26,28)/t13-,18+,19-/m0/s1.
What are the key properties of N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide?
N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide has a molecular weight of 453.90 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-6-methoxy-3-pyridinyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 118865978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).