1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine

C21H17F2N7 — CID 134191504

IUPAC1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine
SMILESCn1nc(C(C)(F)F)cc1-c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C21H17F2N7/c1-21(22,23)17-11-16(30(2)29-17)18-14-6-5-13(10-12(14)7-9-25-18)26-20-19-15(27-28-20)4-3-8-24-19/h3-11H,1-2H3,(H2,26,27,28)
InChIKeyUKKHKLCINDTMFR-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.76
Rot. Bonds4

About 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine

1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine (PubChem CID 134191504) has the molecular formula C21H17F2N7 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine
PubChem CID134191504
Molecular FormulaC21H17F2N7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC Name1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine
SMILESCn1nc(C(C)(F)F)cc1-c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIInChI=1S/C21H17F2N7/c1-21(22,23)17-11-16(30(2)29-17)18-14-6-5-13(10-12(14)7-9-25-18)26-20-19-15(27-28-20)4-3-8-24-19/h3-11H,1-2H3,(H2,26,27,28)
InChIKeyUKKHKLCINDTMFR-UHFFFAOYSA-N
XLogP4.76
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine?
The IUPAC name of 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine (CID 134191504) is 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine.
What is the SMILES notation for 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine?
The canonical SMILES for 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine is Cn1nc(C(C)(F)F)cc1-c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12.
What is the InChIKey of 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine?
The InChIKey is UKKHKLCINDTMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7/c1-21(22,23)17-11-16(30(2)29-17)18-14-6-5-13(10-12(14)7-9-25-18)26-20-19-15(27-28-20)4-3-8-24-19/h3-11H,1-2H3,(H2,26,27,28).
What are the key properties of 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine?
1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine has a molecular weight of 405.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine is sourced from PubChem (CID 134191504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).