4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile

C26H28FN7O — CID 170261550

IUPAC4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(NCC3CCC[C@@H](N)C3)nn2-c2ccc3c(cnn3CCO)c2)cc1F
InChIInChI=1S/C26H28FN7O/c27-23-12-18(4-5-19(23)14-28)25-13-26(30-15-17-2-1-3-21(29)10-17)32-34(25)22-6-7-24-20(11-22)16-31-33(24)8-9-35/h4-7,11-13,16-17,21,35H,1-3,8-10,15,29H2,(H,30,32)/t17?,21-/m1/s1
InChIKeyYXVBXWZLHDXJBR-FBLFFUNLSA-N
MW473.56 g/mol
LogP3.82
Rot. Bonds7

About 4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile

4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile (PubChem CID 170261550) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile
PubChem CID170261550
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(NCC3CCC[C@@H](N)C3)nn2-c2ccc3c(cnn3CCO)c2)cc1F
InChIInChI=1S/C26H28FN7O/c27-23-12-18(4-5-19(23)14-28)25-13-26(30-15-17-2-1-3-21(29)10-17)32-34(25)22-6-7-24-20(11-22)16-31-33(24)8-9-35/h4-7,11-13,16-17,21,35H,1-3,8-10,15,29H2,(H,30,32)/t17?,21-/m1/s1
InChIKeyYXVBXWZLHDXJBR-FBLFFUNLSA-N
XLogP3.82
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-[[(1S,3S)-3-aminocyclohexyl]methylamino]-1-[3-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]pyrazol-5-yl]-2-fluorobenzonitrile
CID 170261527
N-[[(1S,3S)-3-aminocyclohexyl]methyl]-5-(3-fluoro-4-isocyanophenyl)-1-(4-thiomorpholin-4-ylphenyl)pyrazol-3-amine
CID 176613843
4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 146728925
[5-(4-cyano-3-fluorophenyl)-1-[4-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]pyrazol-3-yl]carbamic acid
CID 170172140
4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 169102660
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 106136057
4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 142544585
4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 139324623
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 113295642
4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174165869
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 138745385
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 138489305

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile (CID 170261550) is 4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(NCC3CCC[C@@H](N)C3)nn2-c2ccc3c(cnn3CCO)c2)cc1F.
What is the InChIKey of 4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile?
The InChIKey is YXVBXWZLHDXJBR-FBLFFUNLSA-N. The full InChI is InChI=1S/C26H28FN7O/c27-23-12-18(4-5-19(23)14-28)25-13-26(30-15-17-2-1-3-21(29)10-17)32-34(25)22-6-7-24-20(11-22)16-31-33(24)8-9-35/h4-7,11-13,16-17,21,35H,1-3,8-10,15,29H2,(H,30,32)/t17?,21-/m1/s1.
What are the key properties of 4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile?
4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile has a molecular weight of 473.56 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 170261550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).