4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile

C28H30FN7O — CID 170261527

IUPAC4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(NC[C@H]3CCC[C@H](N)C3)nn2-c2cccc(-c3cnn(CCO)c3)c2)cc1F
InChIInChI=1S/C28H30FN7O/c29-26-13-21(7-8-22(26)15-30)27-14-28(32-16-19-3-1-5-24(31)11-19)34-36(27)25-6-2-4-20(12-25)23-17-33-35(18-23)9-10-37/h2,4,6-8,12-14,17-19,24,37H,1,3,5,9-11,16,31H2,(H,32,34)/t19-,24-/m0/s1
InChIKeyBUMNYLWLYKHHSY-CYFREDJKSA-N
MW499.59 g/mol
LogP4.34
Rot. Bonds8

About 4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile

4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile (PubChem CID 170261527) has the molecular formula C28H30FN7O and a molecular weight of 499.59 g/mol. Its IUPAC name is 4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile
PubChem CID170261527
Molecular FormulaC28H30FN7O
Molecular Weight499.59 g/mol
Exact Mass499.25
IUPAC Name4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(NC[C@H]3CCC[C@H](N)C3)nn2-c2cccc(-c3cnn(CCO)c3)c2)cc1F
InChIInChI=1S/C28H30FN7O/c29-26-13-21(7-8-22(26)15-30)27-14-28(32-16-19-3-1-5-24(31)11-19)34-36(27)25-6-2-4-20(12-25)23-17-33-35(18-23)9-10-37/h2,4,6-8,12-14,17-19,24,37H,1,3,5,9-11,16,31H2,(H,32,34)/t19-,24-/m0/s1
InChIKeyBUMNYLWLYKHHSY-CYFREDJKSA-N
XLogP4.34
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile (CID 170261527) is 4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(NC[C@H]3CCC[C@H](N)C3)nn2-c2cccc(-c3cnn(CCO)c3)c2)cc1F.
What is the InChIKey of 4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile?
The InChIKey is BUMNYLWLYKHHSY-CYFREDJKSA-N. The full InChI is InChI=1S/C28H30FN7O/c29-26-13-21(7-8-22(26)15-30)27-14-28(32-16-19-3-1-5-24(31)11-19)34-36(27)25-6-2-4-20(12-25)23-17-33-35(18-23)9-10-37/h2,4,6-8,12-14,17-19,24,37H,1,3,5,9-11,16,31H2,(H,32,34)/t19-,24-/m0/s1.
What are the key properties of 4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile?
4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile has a molecular weight of 499.59 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 170261527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).