(4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone

C20H18F2N7O+ — CID 140847014

IUPAC(4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
SMILESO=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CC[N+](F)(F)CC1
InChIInChI=1S/C20H17F2N7O/c21-29(22)10-8-28(9-11-29)20(30)17-15-4-3-14(12-13(15)5-7-24-17)25-19-18-16(26-27-19)2-1-6-23-18/h1-7,12H,8-11H2,(H-,23,24,25,26,27,30)/p+1
InChIKeyMTTCGOYEYXLGAU-UHFFFAOYSA-O
MW410.41 g/mol
LogP3.29
Rot. Bonds3

About (4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone

(4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone (PubChem CID 140847014) has the molecular formula C20H18F2N7O+ and a molecular weight of 410.41 g/mol. Its IUPAC name is (4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
PubChem CID140847014
Molecular FormulaC20H18F2N7O+
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name(4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone
SMILESO=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CC[N+](F)(F)CC1
InChIInChI=1S/C20H17F2N7O/c21-29(22)10-8-28(9-11-29)20(30)17-15-4-3-14(12-13(15)5-7-24-17)25-19-18-16(26-27-19)2-1-6-23-18/h1-7,12H,8-11H2,(H-,23,24,25,26,27,30)/p+1
InChIKeyMTTCGOYEYXLGAU-UHFFFAOYSA-O
XLogP3.29
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1H-indazol-4-yl)pyrazine-2-carboxamide
CID 118875828
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453638
4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453676
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455408
(2-methylphenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53326193
US10221172, Example 5
CID 122419163
N-(1H-pyrazolo[4,3-b] pyridin-3-yl)isoquinolin-6-amine
CID 134191536
US10227343, Example 81
CID 134191605
US10227343, Example 52
CID 134191633
US10227343, Example 58
CID 134191669
US10227343, Example 63
CID 134191673
US10227343, Example 75
CID 134191681

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
The IUPAC name of (4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone (CID 140847014) is (4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
The canonical SMILES for (4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone is O=C(c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CC[N+](F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
The InChIKey is MTTCGOYEYXLGAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17F2N7O/c21-29(22)10-8-28(9-11-29)20(30)17-15-4-3-14(12-13(15)5-7-24-17)25-19-18-16(26-27-19)2-1-6-23-18/h1-7,12H,8-11H2,(H-,23,24,25,26,27,30)/p+1.
What are the key properties of (4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone?
(4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone has a molecular weight of 410.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperazin-4-ium-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)isoquinolin-1-yl]methanone is sourced from PubChem (CID 140847014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).