3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile

C22H14FN7OS — CID 176763589

IUPAC3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile
SMILESN#Cc1ccn2ncc(C(=O)N3CCc4nc[nH]c4[C@H]3c3nc4c(F)cccc4s3)c2c1
InChIInChI=1S/C22H14FN7OS/c23-14-2-1-3-17-18(14)28-21(32-17)20-19-15(25-11-26-19)5-6-29(20)22(31)13-10-27-30-7-4-12(9-24)8-16(13)30/h1-4,7-8,10-11,20H,5-6H2,(H,25,26)/t20-/m0/s1
InChIKeyZXEFVRKUWSTBLV-FQEVSTJZSA-N
MW443.47 g/mol
LogP3.47
Rot. Bonds2

About 3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile

3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile (PubChem CID 176763589) has the molecular formula C22H14FN7OS and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile
PubChem CID176763589
Molecular FormulaC22H14FN7OS
Molecular Weight443.47 g/mol
Exact Mass443.10
IUPAC Name3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile
SMILESN#Cc1ccn2ncc(C(=O)N3CCc4nc[nH]c4[C@H]3c3nc4c(F)cccc4s3)c2c1
InChIInChI=1S/C22H14FN7OS/c23-14-2-1-3-17-18(14)28-21(32-17)20-19-15(25-11-26-19)5-6-29(20)22(31)13-10-27-30-7-4-12(9-24)8-16(13)30/h1-4,7-8,10-11,20H,5-6H2,(H,25,26)/t20-/m0/s1
InChIKeyZXEFVRKUWSTBLV-FQEVSTJZSA-N
XLogP3.47
TPSA102.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The IUPAC name of 3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile (CID 176763589) is 3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The canonical SMILES for 3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile is N#Cc1ccn2ncc(C(=O)N3CCc4nc[nH]c4[C@H]3c3nc4c(F)cccc4s3)c2c1.
What is the InChIKey of 3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The InChIKey is ZXEFVRKUWSTBLV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H14FN7OS/c23-14-2-1-3-17-18(14)28-21(32-17)20-19-15(25-11-26-19)5-6-29(20)22(31)13-10-27-30-7-4-12(9-24)8-16(13)30/h1-4,7-8,10-11,20H,5-6H2,(H,25,26)/t20-/m0/s1.
What are the key properties of 3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile has a molecular weight of 443.47 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-(4-fluoro-1,3-benzothiazol-2-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyridine-5-carbonitrile is sourced from PubChem (CID 176763589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).