[5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine

C19H16F4N6 — CID 164624175

IUPAC[5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine
SMILESNCC1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C1
InChIInChI=1S/C19H16F4N6/c20-13-4-14-11(6-25-28-14)15-9-2-1-8(5-24)3-10(9)16(27-17(13)15)12-7-26-29-18(12)19(21,22)23/h4,6-8H,1-3,5,24H2,(H,25,28)(H,26,29)
InChIKeyRWZLXWPAWBIAIB-UHFFFAOYSA-N
MW404.37 g/mol
LogP3.72
Rot. Bonds2

About [5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine

[5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine (PubChem CID 164624175) has the molecular formula C19H16F4N6 and a molecular weight of 404.37 g/mol. Its IUPAC name is [5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine.

Molecular Properties

Compound Name[5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine
PubChem CID164624175
Molecular FormulaC19H16F4N6
Molecular Weight404.37 g/mol
Exact Mass404.14
IUPAC Name[5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine
SMILESNCC1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C1
InChIInChI=1S/C19H16F4N6/c20-13-4-14-11(6-25-28-14)15-9-2-1-8(5-24)3-10(9)16(27-17(13)15)12-7-26-29-18(12)19(21,22)23/h4,6-8H,1-3,5,24H2,(H,25,28)(H,26,29)
InChIKeyRWZLXWPAWBIAIB-UHFFFAOYSA-N
XLogP3.72
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine with MolForge

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Related Compounds

5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
CID 155151948
5-fluoro-9-methylsulfanyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
CID 162609538
N,N,N'-trimethyl-N'-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]ethane-1,2-diamine
CID 155151683
11-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene
CID 150409843
N-(4,6-dimethylpyrimidin-2-yl)-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine
CID 155151708
N-hydroxy-5-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]pyridine-2-carboxamide
CID 177299877
7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-amine
CID 155151626
cyclopentyl-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydropyrazolo[4,5-a]phenanthridin-3-yl]methanol
CID 166867789
N-[2-(dimethylamino)ethyl]-4-[9-hydroxy-5-(trifluoromethyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl]benzamide
CID 177299981
1-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-2H-pyrazolo[4,3-a]phenanthridine
CID 164624891
7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-ol;molecular hydrogen;sulfane
CID 163452708
5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane
CID 163936078

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine?
The IUPAC name of [5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine (CID 164624175) is [5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine.
What is the SMILES notation for [5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine?
The canonical SMILES for [5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine is NCC1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C1.
What is the InChIKey of [5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine?
The InChIKey is RWZLXWPAWBIAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6/c20-13-4-14-11(6-25-28-14)15-9-2-1-8(5-24)3-10(9)16(27-17(13)15)12-7-26-29-18(12)19(21,22)23/h4,6-8H,1-3,5,24H2,(H,25,28)(H,26,29).
What are the key properties of [5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine?
[5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine has a molecular weight of 404.37 g/mol, XLogP of 3.72, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine is sourced from PubChem (CID 164624175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).