N-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide

C19H15F2N5OS — CID 161047540

IUPACN-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide
SMILESO=C(NC1CC(F)(F)C1)c1nsc2cc(NC3=NCc4cccnc43)ccc12
InChIInChI=1S/C19H15F2N5OS/c20-19(21)7-12(8-19)25-18(27)16-13-4-3-11(6-14(13)28-26-16)24-17-15-10(9-23-17)2-1-5-22-15/h1-6,12H,7-9H2,(H,23,24)(H,25,27)
InChIKeyUBRUFVJHSPUDHZ-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.59
Rot. Bonds3

About N-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide

N-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide (PubChem CID 161047540) has the molecular formula C19H15F2N5OS and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide
PubChem CID161047540
Molecular FormulaC19H15F2N5OS
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC NameN-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide
SMILESO=C(NC1CC(F)(F)C1)c1nsc2cc(NC3=NCc4cccnc43)ccc12
InChIInChI=1S/C19H15F2N5OS/c20-19(21)7-12(8-19)25-18(27)16-13-4-3-11(6-14(13)28-26-16)24-17-15-10(9-23-17)2-1-5-22-15/h1-6,12H,7-9H2,(H,23,24)(H,25,27)
InChIKeyUBRUFVJHSPUDHZ-UHFFFAOYSA-N
XLogP3.59
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)naphthalene-1-carbonyl]piperazin-1-yl]ethanone
CID 161424529
N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1,3-thiazol-2-amine
CID 159505211
N-[3-chloro-4-(1-phenylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine
CID 161126434
N-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-5H-pyrrolo[3,4-b]pyridin-7-amine
CID 160747905
1-methyl-3-(pyridin-2-ylmethoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)indazol-6-amine
CID 157220035
N-(6-methyl-2-pyridinyl)-5H-pyrrolo[3,4-b]pyridin-7-amine
CID 158159052
N-(3,3-difluorocyclobutyl)-1-methylpyrrole-2-carboxamide
CID 126791351
1-N-methyl-1-N-(2-piperidin-1-ylethyl)-6-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinoline-1,6-diamine
CID 158904621
N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]-1,2-benzothiazole-3-carboxamide
CID 167983007
5-bromo-N-(4,4-difluorocyclohexyl)-[1,2]thiazolo[5,4-b]pyridine-3-carboxamide
CID 154645867
N-[(8R)-1-azabicyclo[5.2.0]nonan-8-yl]-6-pyridin-3-yl-1,2-benzothiazole-3-carboxamide
CID 67562766
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzothiazol-3-yl]methanone
CID 122419142

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide (CID 161047540) is N-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide is O=C(NC1CC(F)(F)C1)c1nsc2cc(NC3=NCc4cccnc43)ccc12.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide?
The InChIKey is UBRUFVJHSPUDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5OS/c20-19(21)7-12(8-19)25-18(27)16-13-4-3-11(6-14(13)28-26-16)24-17-15-10(9-23-17)2-1-5-22-15/h1-6,12H,7-9H2,(H,23,24)(H,25,27).
What are the key properties of N-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide?
N-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-6-(5H-pyrrolo[3,4-b]pyridin-7-ylamino)-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 161047540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).