[1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium

C29H36F3N8O+ — CID 142445478

IUPAC[1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium
SMILESCN1CCN(C2CCN(C(=O)C(=[NH2+])c3c(N)ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c34)CCCC5)CC2)CC1
InChIInChI=1S/C29H35F3N8O/c1-38-12-14-39(15-13-38)17-8-10-40(11-9-17)28(41)25(34)24-21(33)6-7-22-23(24)18-4-2-3-5-19(18)26(36-22)20-16-35-37-27(20)29(30,31)32/h6-7,16-17,34H,2-5,8-15,33H2,1H3,(H,35,37)/p+1
InChIKeyKREYXEYKXBRTGO-UHFFFAOYSA-O
MW569.66 g/mol
LogP1.89
Rot. Bonds4

About [1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium

[1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium (PubChem CID 142445478) has the molecular formula C29H36F3N8O+ and a molecular weight of 569.66 g/mol. Its IUPAC name is [1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium.

Molecular Properties

Compound Name[1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium
PubChem CID142445478
Molecular FormulaC29H36F3N8O+
Molecular Weight569.66 g/mol
Exact Mass569.30
IUPAC Name[1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium
SMILESCN1CCN(C2CCN(C(=O)C(=[NH2+])c3c(N)ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c34)CCCC5)CC2)CC1
InChIInChI=1S/C29H35F3N8O/c1-38-12-14-39(15-13-38)17-8-10-40(11-9-17)28(41)25(34)24-21(33)6-7-22-23(24)18-4-2-3-5-19(18)26(36-22)20-16-35-37-27(20)29(30,31)32/h6-7,16-17,34H,2-5,8-15,33H2,1H3,(H,35,37)/p+1
InChIKeyKREYXEYKXBRTGO-UHFFFAOYSA-O
XLogP1.89
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[4-[2-(1H-indazol-6-yl)-6-phenylpyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798386
N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide
CID 56666496
N-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]acetamide
CID 153521576
US11597728, Example 105
CID 160798606
N-[2-(diethylamino)ethyl]-2-(1H-pyrazol-5-yl)quinoline-4-carboxamide
CID 155564017
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-7-carboxamide
CID 154629973
N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide
CID 156597493
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaene-11-carboxamide
CID 156597620
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide
CID 156598095
US20240245673, Example 305
CID 171792339
N-(3-piperidin-1-ylpropyl)-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 165437342
N-[2-(diethylamino)ethyl]-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)benzamide
CID 165437409

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium?
The IUPAC name of [1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium (CID 142445478) is [1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium.
What is the SMILES notation for [1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium?
The canonical SMILES for [1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium is CN1CCN(C2CCN(C(=O)C(=[NH2+])c3c(N)ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c34)CCCC5)CC2)CC1.
What is the InChIKey of [1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium?
The InChIKey is KREYXEYKXBRTGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35F3N8O/c1-38-12-14-39(15-13-38)17-8-10-40(11-9-17)28(41)25(34)24-21(33)6-7-22-23(24)18-4-2-3-5-19(18)26(36-22)20-16-35-37-27(20)29(30,31)32/h6-7,16-17,34H,2-5,8-15,33H2,1H3,(H,35,37)/p+1.
What are the key properties of [1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium?
[1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium has a molecular weight of 569.66 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7,8,9,10-tetrahydrophenanthridin-1-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethylidene]azanium is sourced from PubChem (CID 142445478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).