(4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone

C19H16F2N6OS — CID 122419163

IUPAC(4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone
SMILESO=C(c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCC(F)(F)CC1
InChIInChI=1S/C19H16F2N6OS/c20-19(21)5-8-27(9-6-19)18(28)15-12-4-3-11(10-14(12)29-26-15)23-17-16-13(24-25-17)2-1-7-22-16/h1-4,7,10H,5-6,8-9H2,(H2,23,24,25)
InChIKeyMXGSKOMLNVUMSY-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.18
Rot. Bonds3

About (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone

(4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone (PubChem CID 122419163) has the molecular formula C19H16F2N6OS and a molecular weight of 414.44 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone
PubChem CID122419163
Molecular FormulaC19H16F2N6OS
Molecular Weight414.44 g/mol
Exact Mass414.11
IUPAC Name(4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone
SMILESO=C(c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCC(F)(F)CC1
InChIInChI=1S/C19H16F2N6OS/c20-19(21)5-8-27(9-6-19)18(28)15-12-4-3-11(10-14(12)29-26-15)23-17-16-13(24-25-17)2-1-7-22-16/h1-4,7,10H,5-6,8-9H2,(H2,23,24,25)
InChIKeyMXGSKOMLNVUMSY-UHFFFAOYSA-N
XLogP4.18
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone (CID 122419163) is (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone is O=C(c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone?
The InChIKey is MXGSKOMLNVUMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6OS/c20-19(21)5-8-27(9-6-19)18(28)15-12-4-3-11(10-14(12)29-26-15)23-17-16-13(24-25-17)2-1-7-22-16/h1-4,7,10H,5-6,8-9H2,(H2,23,24,25).
What are the key properties of (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone has a molecular weight of 414.44 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone is sourced from PubChem (CID 122419163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).