[[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol

C22H19ClN6O — CID 155073594

IUPAC[[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol
SMILESC[C@@H](NC(O)c1nc2cc3[nH][nH]c(-c4ccncc4)c3cc2n1)c1cccc(Cl)c1
InChIInChI=1S/C22H19ClN6O/c1-12(14-3-2-4-15(23)9-14)25-22(30)21-26-18-10-16-17(11-19(18)27-21)28-29-20(16)13-5-7-24-8-6-13/h2-12,22,25,28-30H,1H3/t12-,22?/m1/s1
InChIKeyPVGBUBUQZXGFRY-PMOHQLOOSA-N
MW418.89 g/mol
LogP4.50
Rot. Bonds5

About [[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol

[[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol (PubChem CID 155073594) has the molecular formula C22H19ClN6O and a molecular weight of 418.89 g/mol. Its IUPAC name is [[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol.

Molecular Properties

Compound Name[[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol
PubChem CID155073594
Molecular FormulaC22H19ClN6O
Molecular Weight418.89 g/mol
Exact Mass418.13
IUPAC Name[[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol
SMILESC[C@@H](NC(O)c1nc2cc3[nH][nH]c(-c4ccncc4)c3cc2n1)c1cccc(Cl)c1
InChIInChI=1S/C22H19ClN6O/c1-12(14-3-2-4-15(23)9-14)25-22(30)21-26-18-10-16-17(11-19(18)27-21)28-29-20(16)13-5-7-24-8-6-13/h2-12,22,25,28-30H,1H3/t12-,22?/m1/s1
InChIKeyPVGBUBUQZXGFRY-PMOHQLOOSA-N
XLogP4.50
TPSA102.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138559774
N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 154616338
N-[1-(4-aminophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 154616337
N-(3,3-dimethylbutan-2-yl)-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 154616331
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol
CID 107710455
N-[1-(3-chlorophenyl)ethyl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 127045929
(1R)-1-(3-chlorophenyl)-N-[1-(5-fluoro-3-pyridinyl)ethyl]ethanamine
CID 103578530
(1S)-1-(3-chlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81366906
6-benzylsulfonyl-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole
CID 155033170
2-[(1R)-1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]-3H-quinazolin-4-one
CID 135809073
(1R)-1-(3-chlorophenyl)-N-[(1R)-1-naphthalen-1-ylethyl]ethanamine
CID 54381200

Frequently Asked Questions

What is the IUPAC name of [[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol?
The IUPAC name of [[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol (CID 155073594) is [[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol.
What is the SMILES notation for [[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol?
The canonical SMILES for [[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol is C[C@@H](NC(O)c1nc2cc3[nH][nH]c(-c4ccncc4)c3cc2n1)c1cccc(Cl)c1.
What is the InChIKey of [[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol?
The InChIKey is PVGBUBUQZXGFRY-PMOHQLOOSA-N. The full InChI is InChI=1S/C22H19ClN6O/c1-12(14-3-2-4-15(23)9-14)25-22(30)21-26-18-10-16-17(11-19(18)27-21)28-29-20(16)13-5-7-24-8-6-13/h2-12,22,25,28-30H,1H3/t12-,22?/m1/s1.
What are the key properties of [[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol?
[[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol has a molecular weight of 418.89 g/mol, XLogP of 4.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol is sourced from PubChem (CID 155073594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).