1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride

C25H24ClF3N4O2 — CID 66719398

IUPAC1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CC[C@H](O)C2)c1
InChIInChI=1S/C25H23F3N4O2.ClH/c26-25(27,28)20-3-1-17(2-4-20)18-7-10-31(24(34)14-18)21-5-6-23-19(13-21)15-29-32(23)12-11-30-9-8-22(33)16-30;/h1-7,10,13-15,22,33H,8-9,11-12,16H2;1H/t22-;/m0./s1
InChIKeyJNWNRUQIWGVZHB-FTBISJDPSA-N
MW504.94 g/mol
LogP4.36
Rot. Bonds5

About 1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride

1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (PubChem CID 66719398) has the molecular formula C25H24ClF3N4O2 and a molecular weight of 504.94 g/mol. Its IUPAC name is 1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
PubChem CID66719398
Molecular FormulaC25H24ClF3N4O2
Molecular Weight504.94 g/mol
Exact Mass504.15
IUPAC Name1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CC[C@H](O)C2)c1
InChIInChI=1S/C25H23F3N4O2.ClH/c26-25(27,28)20-3-1-17(2-4-20)18-7-10-31(24(34)14-18)21-5-6-23-19(13-21)15-29-32(23)12-11-30-9-8-22(33)16-30;/h1-7,10,13-15,22,33H,8-9,11-12,16H2;1H/t22-;/m0./s1
InChIKeyJNWNRUQIWGVZHB-FTBISJDPSA-N
XLogP4.36
TPSA63.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.94
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 25205317
CID 25205317
CID 25205318
CID 25205318
CID 25205493
CID 25205493
CID 25205829
CID 25205829
CID 25206616
CID 25206616
CID 52942550
CID 52942550
CID 25207583
CID 25207583
CID 155563724
CID 155563724
CID 52948459
CID 52948459

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The IUPAC name of 1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride (CID 66719398) is 1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is Cl.O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2CCN2CC[C@H](O)C2)c1.
What is the InChIKey of 1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
The InChIKey is JNWNRUQIWGVZHB-FTBISJDPSA-N. The full InChI is InChI=1S/C25H23F3N4O2.ClH/c26-25(27,28)20-3-1-17(2-4-20)18-7-10-31(24(34)14-18)21-5-6-23-19(13-21)15-29-32(23)12-11-30-9-8-22(33)16-30;/h1-7,10,13-15,22,33H,8-9,11-12,16H2;1H/t22-;/m0./s1.
What are the key properties of 1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride?
1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride has a molecular weight of 504.94 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]indazol-5-yl]-4-[4-(trifluoromethyl)phenyl]pyridin-2-one;hydrochloride is sourced from PubChem (CID 66719398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).