1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine

C28H29F3N6O — CID 89264866

IUPAC1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine
SMILESC=C(Nc1ccc(-c2cncc3c2cnn3CCCN2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N6O/c1-20(35-24-5-2-4-22(16-24)28(29,30)31)34-23-8-6-21(7-9-23)25-17-32-19-27-26(25)18-33-37(27)11-3-10-36-12-14-38-15-13-36/h2,4-9,16-19,34-35H,1,3,10-15H2
InChIKeyWJNOLYNEUHZWDU-UHFFFAOYSA-N
MW522.58 g/mol
LogP5.83
Rot. Bonds9

About 1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine

1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine (PubChem CID 89264866) has the molecular formula C28H29F3N6O and a molecular weight of 522.58 g/mol. Its IUPAC name is 1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine
PubChem CID89264866
Molecular FormulaC28H29F3N6O
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC Name1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine
SMILESC=C(Nc1ccc(-c2cncc3c2cnn3CCCN2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N6O/c1-20(35-24-5-2-4-22(16-24)28(29,30)31)34-23-8-6-21(7-9-23)25-17-32-19-27-26(25)18-33-37(27)11-3-10-36-12-14-38-15-13-36/h2,4-9,16-19,34-35H,1,3,10-15H2
InChIKeyWJNOLYNEUHZWDU-UHFFFAOYSA-N
XLogP5.83
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-N-[4-[1-(3-morpholin-4-ylpropyl)-3-phosphanyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine
CID 143593593
1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 59592763
1-[4-[2-(3-morpholin-4-ylpropyl)pyrimidin-5-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 148671648
1-[4-(5-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-(7-amino-1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[4-[1-methyl-7-(morpholin-4-ylmethyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162082561
1-methyl-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 24989411
1-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 10209634
N-(2-morpholin-4-ylethyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108944086
N-[[1-(methylamino)ethenylamino]-[3-(trifluoromethyl)anilino]methylidene]-N'-(2-morpholin-4-ylethyl)ethanimidamide
CID 143789877
N-[3-(2-methylpyrazol-3-yl)-4-(3-morpholin-4-ylpropoxy)phenyl]-3-(trifluoromethyl)benzamide
CID 66928026
1-[4-(1-morpholin-4-ylethenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158434163
(2S)-2-[methyl(2-morpholin-4-ylethyl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 97067662
1-N-(2-morpholin-4-ylethyl)-1-N'-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108973686

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine?
The IUPAC name of 1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine (CID 89264866) is 1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine.
What is the SMILES notation for 1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine?
The canonical SMILES for 1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine is C=C(Nc1ccc(-c2cncc3c2cnn3CCCN2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine?
The InChIKey is WJNOLYNEUHZWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O/c1-20(35-24-5-2-4-22(16-24)28(29,30)31)34-23-8-6-21(7-9-23)25-17-32-19-27-26(25)18-33-37(27)11-3-10-36-12-14-38-15-13-36/h2,4-9,16-19,34-35H,1,3,10-15H2.
What are the key properties of 1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine?
1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine has a molecular weight of 522.58 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[1-(3-morpholin-4-ylpropyl)pyrazolo[5,4-c]pyridin-4-yl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine is sourced from PubChem (CID 89264866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).