[(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone

C20H16FN9OS — CID 169164992

IUPAC[(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone
SMILESCn1cc(-c2nnc(C(=O)N3CCc4[nH]cnc4[C@H]3c3cc4c(F)cccn4n3)s2)cn1
InChIInChI=1S/C20H16FN9OS/c1-28-9-11(8-24-28)18-25-26-19(32-18)20(31)29-6-4-13-16(23-10-22-13)17(29)14-7-15-12(21)3-2-5-30(15)27-14/h2-3,5,7-10,17H,4,6H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyJIQVKAUOSVBCJE-QGZVFWFLSA-N
MW449.48 g/mol
LogP2.24
Rot. Bonds3

About [(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone

[(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone (PubChem CID 169164992) has the molecular formula C20H16FN9OS and a molecular weight of 449.48 g/mol. Its IUPAC name is [(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone.

Molecular Properties

Compound Name[(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone
PubChem CID169164992
Molecular FormulaC20H16FN9OS
Molecular Weight449.48 g/mol
Exact Mass449.12
IUPAC Name[(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone
SMILESCn1cc(-c2nnc(C(=O)N3CCc4[nH]cnc4[C@H]3c3cc4c(F)cccn4n3)s2)cn1
InChIInChI=1S/C20H16FN9OS/c1-28-9-11(8-24-28)18-25-26-19(32-18)20(31)29-6-4-13-16(23-10-22-13)17(29)14-7-15-12(21)3-2-5-30(15)27-14/h2-3,5,7-10,17H,4,6H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyJIQVKAUOSVBCJE-QGZVFWFLSA-N
XLogP2.24
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone?
The IUPAC name of [(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone (CID 169164992) is [(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone.
What is the SMILES notation for [(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone?
The canonical SMILES for [(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone is Cn1cc(-c2nnc(C(=O)N3CCc4[nH]cnc4[C@H]3c3cc4c(F)cccn4n3)s2)cn1.
What is the InChIKey of [(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone?
The InChIKey is JIQVKAUOSVBCJE-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H16FN9OS/c1-28-9-11(8-24-28)18-25-26-19(32-18)20(31)29-6-4-13-16(23-10-22-13)17(29)14-7-15-12(21)3-2-5-30(15)27-14/h2-3,5,7-10,17H,4,6H2,1H3,(H,22,23)/t17-/m1/s1.
What are the key properties of [(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone?
[(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone has a molecular weight of 449.48 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(4-fluoropyrazolo[1,5-a]pyridin-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(1-methylpyrazol-4-yl)-1,3,4-thiadiazol-2-yl]methanone is sourced from PubChem (CID 169164992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).