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KUXTTWDJJFLPPW-UHFFFAOYSA-N

C26H29F3N8O — CID 154032466

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide
SMILESCN1CCN(CCNC(=O)c2n[nH]c3ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c4c23)CCCC5)CC1
InChIInChI=1S/C26H29F3N8O/c1-36-10-12-37(13-11-36)9-8-30-25(38)23-21-19(33-34-23)7-6-18-20(21)15-4-2-3-5-16(15)22(32-18)17-14-31-35-24(17)26(27,28)29/h6-7,14H,2-5,8-13H2,1H3,(H,30,38)(H,31,35)(H,33,34)
InChIKeyKUXTTWDJJFLPPW-UHFFFAOYSA-N
MW526.57 g/mol
LogP3.38
Rot. Bonds5

About KUXTTWDJJFLPPW-UHFFFAOYSA-N

KUXTTWDJJFLPPW-UHFFFAOYSA-N (PubChem CID 154032466) has the molecular formula C26H29F3N8O and a molecular weight of 526.57 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide.

Molecular Properties

Compound NameKUXTTWDJJFLPPW-UHFFFAOYSA-N
PubChem CID154032466
Molecular FormulaC26H29F3N8O
Molecular Weight526.57 g/mol
Exact Mass526.24
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide
SMILESCN1CCN(CCNC(=O)c2n[nH]c3ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c4c23)CCCC5)CC1
InChIInChI=1S/C26H29F3N8O/c1-36-10-12-37(13-11-36)9-8-30-25(38)23-21-19(33-34-23)7-6-18-20(21)15-4-2-3-5-16(15)22(32-18)17-14-31-35-24(17)26(27,28)29/h6-7,14H,2-5,8-13H2,1H3,(H,30,38)(H,31,35)(H,33,34)
InChIKeyKUXTTWDJJFLPPW-UHFFFAOYSA-N
XLogP3.38
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of KUXTTWDJJFLPPW-UHFFFAOYSA-N?
The IUPAC name of KUXTTWDJJFLPPW-UHFFFAOYSA-N (CID 154032466) is N-[2-(4-methylpiperazin-1-yl)ethyl]-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine-1-carboxamide.
What is the SMILES notation for KUXTTWDJJFLPPW-UHFFFAOYSA-N?
The canonical SMILES for KUXTTWDJJFLPPW-UHFFFAOYSA-N is CN1CCN(CCNC(=O)c2n[nH]c3ccc4nc(-c5cn[nH]c5C(F)(F)F)c5c(c4c23)CCCC5)CC1.
What is the InChIKey of KUXTTWDJJFLPPW-UHFFFAOYSA-N?
The InChIKey is KUXTTWDJJFLPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O/c1-36-10-12-37(13-11-36)9-8-30-25(38)23-21-19(33-34-23)7-6-18-20(21)15-4-2-3-5-16(15)22(32-18)17-14-31-35-24(17)26(27,28)29/h6-7,14H,2-5,8-13H2,1H3,(H,30,38)(H,31,35)(H,33,34).
What are the key properties of KUXTTWDJJFLPPW-UHFFFAOYSA-N?
KUXTTWDJJFLPPW-UHFFFAOYSA-N has a molecular weight of 526.57 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for KUXTTWDJJFLPPW-UHFFFAOYSA-N is sourced from PubChem (CID 154032466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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