N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide

C19H17F3N4O2S — CID 163524443

IUPACN-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)COC[C@H](CS1)C2
InChIInChI=1S/C19H17F3N4O2S/c20-11-3-15(22)16(24-6-11)17(27)25-12-1-2-14(21)13(4-12)19-5-10(7-28-9-19)8-29-18(23)26-19/h1-4,6,10H,5,7-9H2,(H2,23,26)(H,25,27)/t10-,19-/m1/s1
InChIKeyDNNXMBPUMQKBFR-GIGQVBGESA-N
MW422.43 g/mol
LogP3.04
Rot. Bonds3

About N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide

N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide (PubChem CID 163524443) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
PubChem CID163524443
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC NameN-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)COC[C@H](CS1)C2
InChIInChI=1S/C19H17F3N4O2S/c20-11-3-15(22)16(24-6-11)17(27)25-12-1-2-14(21)13(4-12)19-5-10(7-28-9-19)8-29-18(23)26-19/h1-4,6,10H,5,7-9H2,(H2,23,26)(H,25,27)/t10-,19-/m1/s1
InChIKeyDNNXMBPUMQKBFR-GIGQVBGESA-N
XLogP3.04
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
N-[3-[(8aR)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride
CID 66861212
N-[3-(2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 67279489
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride
CID 66861209
N-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide
CID 142391465
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
N-[3-[(4aS,5S,8aS)-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 67952281
N-[3-[(4aS,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 123924677
N-[3-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 130394845
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 66861397
N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-1-ium-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 117072345
N-[3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydrofuro[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 86762161

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide (CID 163524443) is N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide is NC1=N[C@@]2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)COC[C@H](CS1)C2.
What is the InChIKey of N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
The InChIKey is DNNXMBPUMQKBFR-GIGQVBGESA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c20-11-3-15(22)16(24-6-11)17(27)25-12-1-2-14(21)13(4-12)19-5-10(7-28-9-19)8-29-18(23)26-19/h1-4,6,10H,5,7-9H2,(H2,23,26)(H,25,27)/t10-,19-/m1/s1.
What are the key properties of N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide?
N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide has a molecular weight of 422.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,6R)-3-amino-8-oxa-4-thia-2-azabicyclo[4.3.1]dec-2-en-1-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide is sourced from PubChem (CID 163524443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).