N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide

C19H16ClF3N4OS — CID 145015626

IUPACN-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide
SMILESCc1cc(Cl)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(CF)N=C(N)SC23CC3)c1
InChIInChI=1S/C19H16ClF3N4OS/c1-9-4-10(20)7-25-15(9)16(28)26-11-5-12(14(23)13(22)6-11)19(8-21)18(2-3-18)29-17(24)27-19/h4-7H,2-3,8H2,1H3,(H2,24,27)(H,26,28)/t19-/m1/s1
InChIKeyXKROPRUIOOUJBR-LJQANCHMSA-N
MW440.88 g/mol
LogP4.33
Rot. Bonds4

About N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide

N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide (PubChem CID 145015626) has the molecular formula C19H16ClF3N4OS and a molecular weight of 440.88 g/mol. Its IUPAC name is N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide
PubChem CID145015626
Molecular FormulaC19H16ClF3N4OS
Molecular Weight440.88 g/mol
Exact Mass440.07
IUPAC NameN-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide
SMILESCc1cc(Cl)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(CF)N=C(N)SC23CC3)c1
InChIInChI=1S/C19H16ClF3N4OS/c1-9-4-10(20)7-25-15(9)16(28)26-11-5-12(14(23)13(22)6-11)19(8-21)18(2-3-18)29-17(24)27-19/h4-7H,2-3,8H2,1H3,(H2,24,27)(H,26,28)/t19-/m1/s1
InChIKeyXKROPRUIOOUJBR-LJQANCHMSA-N
XLogP4.33
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[3-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 126488754
N-[3-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-6-(hydroxymethyl)-5,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126488172
N-[3-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
CID 126488522
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
CID 126488613
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-[2-amino-5,5-difluoro-6-(fluoromethyl)-3,4-dihydropyridin-6-yl]-4,5-difluorophenyl]-5-(trideuteriomethoxy)pyridine-2-carboxamide
CID 153432494
N-[3-[(5S)-3-amino-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
CID 126488010
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
N-[3-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-3-methyl-5-(1,3-oxazol-2-ylmethoxy)pyridine-2-carboxamide
CID 130435365
N-[3-[(4R,5S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 118242049
N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118866098

Frequently Asked Questions

What is the IUPAC name of N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide (CID 145015626) is N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide is Cc1cc(Cl)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(CF)N=C(N)SC23CC3)c1.
What is the InChIKey of N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide?
The InChIKey is XKROPRUIOOUJBR-LJQANCHMSA-N. The full InChI is InChI=1S/C19H16ClF3N4OS/c1-9-4-10(20)7-25-15(9)16(28)26-11-5-12(14(23)13(22)6-11)19(8-21)18(2-3-18)29-17(24)27-19/h4-7H,2-3,8H2,1H3,(H2,24,27)(H,26,28)/t19-/m1/s1.
What are the key properties of N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide?
N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide has a molecular weight of 440.88 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7S)-5-amino-7-(fluoromethyl)-4-thia-6-azaspiro[2.4]hept-5-en-7-yl]-4,5-difluorophenyl]-5-chloro-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 145015626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).