N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide

C27H26F3N5O2 — CID 156597596

IUPACN-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide
SMILESO=C(Nc1ccc(CN2CCOCC2)c(C(F)(F)F)c1)c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/C27H26F3N5O2/c28-27(29,30)21-13-17(6-5-16(21)15-35-9-11-37-12-10-35)32-26(36)25-19-4-2-1-3-18(19)24-20-14-31-34-22(20)7-8-23(24)33-25/h5-8,13-14H,1-4,9-12,15H2,(H,31,34)(H,32,36)
InChIKeyDMAPYNOKSZMYFD-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.09
Rot. Bonds4

About N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide

N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide (PubChem CID 156597596) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide.

Molecular Properties

Compound NameN-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide
PubChem CID156597596
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC NameN-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide
SMILESO=C(Nc1ccc(CN2CCOCC2)c(C(F)(F)F)c1)c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIInChI=1S/C27H26F3N5O2/c28-27(29,30)21-13-17(6-5-16(21)15-35-9-11-37-12-10-35)32-26(36)25-19-4-2-1-3-18(19)24-20-14-31-34-22(20)7-8-23(24)33-25/h5-8,13-14H,1-4,9-12,15H2,(H,31,34)(H,32,36)
InChIKeyDMAPYNOKSZMYFD-UHFFFAOYSA-N
XLogP5.09
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide?
The IUPAC name of N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide (CID 156597596) is N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide.
What is the SMILES notation for N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide?
The canonical SMILES for N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide is O=C(Nc1ccc(CN2CCOCC2)c(C(F)(F)F)c1)c1nc2ccc3[nH]ncc3c2c2c1CCCC2.
What is the InChIKey of N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide?
The InChIKey is DMAPYNOKSZMYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c28-27(29,30)21-13-17(6-5-16(21)15-35-9-11-37-12-10-35)32-26(36)25-19-4-2-1-3-18(19)24-20-14-31-34-22(20)7-8-23(24)33-25/h5-8,13-14H,1-4,9-12,15H2,(H,31,34)(H,32,36).
What are the key properties of N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide?
N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-7-carboxamide is sourced from PubChem (CID 156597596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).