N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide

C19H16F2N6OS — CID 122419145

IUPACN-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide
SMILESCN(C(=O)c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC(F)(F)C1
InChIInChI=1S/C19H16F2N6OS/c1-27(11-8-19(20,21)9-11)18(28)15-12-5-4-10(7-14(12)29-26-15)23-17-16-13(24-25-17)3-2-6-22-16/h2-7,11H,8-9H2,1H3,(H2,23,24,25)
InChIKeyYFQMDJXCLJRRLV-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.18
Rot. Bonds4

About N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide

N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide (PubChem CID 122419145) has the molecular formula C19H16F2N6OS and a molecular weight of 414.44 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide
PubChem CID122419145
Molecular FormulaC19H16F2N6OS
Molecular Weight414.44 g/mol
Exact Mass414.11
IUPAC NameN-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide
SMILESCN(C(=O)c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC(F)(F)C1
InChIInChI=1S/C19H16F2N6OS/c1-27(11-8-19(20,21)9-11)18(28)15-12-5-4-10(7-14(12)29-26-15)23-17-16-13(24-25-17)3-2-6-22-16/h2-7,11H,8-9H2,1H3,(H2,23,24,25)
InChIKeyYFQMDJXCLJRRLV-UHFFFAOYSA-N
XLogP4.18
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
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 N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide (CID 122419145) is N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide is CN(C(=O)c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC(F)(F)C1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide?
The InChIKey is YFQMDJXCLJRRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6OS/c1-27(11-8-19(20,21)9-11)18(28)15-12-5-4-10(7-14(12)29-26-15)23-17-16-13(24-25-17)3-2-6-22-16/h2-7,11H,8-9H2,1H3,(H2,23,24,25).
What are the key properties of N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide?
N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-N-methyl-6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 122419145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).