(6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine

C21H19F3N5O3S- — CID 175520489

IUPAC(6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
SMILESCNC(=O)c1ncn2c1CC[C@@H](c1c(F)ccc(N(c3cc(F)cnc3C)S(=O)[O-])c1F)C2
InChIInChI=1S/C21H20F3N5O3S/c1-11-17(7-13(22)8-26-11)29(33(31)32)15-6-4-14(23)18(19(15)24)12-3-5-16-20(21(30)25-2)27-10-28(16)9-12/h4,6-8,10,12H,3,5,9H2,1-2H3,(H,25,30)(H,31,32)/p-1/t12-/m1/s1
InChIKeyAXZUTYHHBBVZBH-GFCCVEGCSA-M
MW478.48 g/mol
LogP3.03
Rot. Bonds5

About (6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine

(6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine (PubChem CID 175520489) has the molecular formula C21H19F3N5O3S- and a molecular weight of 478.48 g/mol. Its IUPAC name is (6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine.

Molecular Properties

Compound Name(6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
PubChem CID175520489
Molecular FormulaC21H19F3N5O3S-
Molecular Weight478.48 g/mol
Exact Mass478.12
IUPAC Name(6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
SMILESCNC(=O)c1ncn2c1CC[C@@H](c1c(F)ccc(N(c3cc(F)cnc3C)S(=O)[O-])c1F)C2
InChIInChI=1S/C21H20F3N5O3S/c1-11-17(7-13(22)8-26-11)29(33(31)32)15-6-4-14(23)18(19(15)24)12-3-5-16-20(21(30)25-2)27-10-28(16)9-12/h4,6-8,10,12H,3,5,9H2,1-2H3,(H,25,30)(H,31,32)/p-1/t12-/m1/s1
InChIKeyAXZUTYHHBBVZBH-GFCCVEGCSA-M
XLogP3.03
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-[2,6-difluoro-3-[(5-fluoro-2-methoxy-3-pyridinyl)-sulfinoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
CID 175520468
(6R)-6-[4-[3-[(5-cyano-2-methoxy-3-pyridinyl)-sulfinatoamino]-2,6-difluorophenyl]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
CID 175520507
N-[1-[(6R)-6-[3-[(5-chloro-2-methoxy-3-pyridinyl)amino]-2,6-difluorophenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]ethenyl]-N'-methylethanimidamide;formaldehyde
CID 164594172
3,5-difluoro-N-methylpyridine-2-carboxamide
CID 58243777
N-[2,4-difluoro-3-[(6S)-1-(1H-imidazol-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
CID 164594370
6-(4-chlorophenyl)-N-(cyclopropylmethyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide
CID 122172511
6-[2-chloro-3-[(5-chloro-2-methoxy-3-pyridinyl)-sulfinoamino]-6-fluorophenyl]-1-(methylcarbamoyl)imidazo[1,5-a]pyridine
CID 175520463
4-(2,6-difluoro-3-methylphenyl)cyclohexan-1-one
CID 83261660
(6R)-N-(4-fluoro-3-methylphenyl)-6-phenyl-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazine-1-carboxamide
CID 125125757
7,8-difluoro-N-methylquinoline-3-carboxamide
CID 110490026
5-chloro-N-[2,4-difluoro-3-[1-(1H-imidazol-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
CID 164593691
1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 47017376

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine?
The IUPAC name of (6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine (CID 175520489) is (6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine.
What is the SMILES notation for (6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine?
The canonical SMILES for (6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine is CNC(=O)c1ncn2c1CC[C@@H](c1c(F)ccc(N(c3cc(F)cnc3C)S(=O)[O-])c1F)C2.
What is the InChIKey of (6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine?
The InChIKey is AXZUTYHHBBVZBH-GFCCVEGCSA-M. The full InChI is InChI=1S/C21H20F3N5O3S/c1-11-17(7-13(22)8-26-11)29(33(31)32)15-6-4-14(23)18(19(15)24)12-3-5-16-20(21(30)25-2)27-10-28(16)9-12/h4,6-8,10,12H,3,5,9H2,1-2H3,(H,25,30)(H,31,32)/p-1/t12-/m1/s1.
What are the key properties of (6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine?
(6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine has a molecular weight of 478.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)-sulfinatoamino]phenyl]-1-(methylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine is sourced from PubChem (CID 175520489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).