(2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

C24H24ClF3N4O2 — CID 164912840

IUPAC(2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@](O)(C(=O)N1CCc2cc(-c3cnc4[nH]cc(Cl)c4c3)cc([C@@H]3CCCN3)c2C1)C(F)(F)F
InChIInChI=1S/C24H24ClF3N4O2/c1-23(34,24(26,27)28)22(33)32-6-4-13-7-14(8-16(18(13)12-32)20-3-2-5-29-20)15-9-17-19(25)11-31-21(17)30-10-15/h7-11,20,29,34H,2-6,12H2,1H3,(H,30,31)/t20-,23-/m0/s1
InChIKeyUMPZMGVMESXXCW-REWPJTCUSA-N
MW492.93 g/mol
LogP4.51
Rot. Bonds3

About (2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one

(2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 164912840) has the molecular formula C24H24ClF3N4O2 and a molecular weight of 492.93 g/mol. Its IUPAC name is (2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID164912840
Molecular FormulaC24H24ClF3N4O2
Molecular Weight492.93 g/mol
Exact Mass492.15
IUPAC Name(2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@](O)(C(=O)N1CCc2cc(-c3cnc4[nH]cc(Cl)c4c3)cc([C@@H]3CCCN3)c2C1)C(F)(F)F
InChIInChI=1S/C24H24ClF3N4O2/c1-23(34,24(26,27)28)22(33)32-6-4-13-7-14(8-16(18(13)12-32)20-3-2-5-29-20)15-9-17-19(25)11-31-21(17)30-10-15/h7-11,20,29,34H,2-6,12H2,1H3,(H,30,31)/t20-,23-/m0/s1
InChIKeyUMPZMGVMESXXCW-REWPJTCUSA-N
XLogP4.51
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one with MolForge

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Related Compounds

[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 164912831
(5-methylpyrazin-2-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 164912863
cyclohexyl-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-pyrrolidin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170014331
[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
CID 170022496
[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 164913114
[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(1-hydroxycyclopropyl)methanone
CID 168973188
[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)methanone
CID 170022507
[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]methanone
CID 164912663
[(2R)-2-methylmorpholin-4-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 164912880
3-amino-2-[(2-hydroxy-2-methylpropyl)iminomethyl]-1-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 174089273
[(3R)-3-methoxypyrrolidin-1-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 164912926
[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone
CID 170021509

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 164912840) is (2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C[C@](O)(C(=O)N1CCc2cc(-c3cnc4[nH]cc(Cl)c4c3)cc([C@@H]3CCCN3)c2C1)C(F)(F)F.
What is the InChIKey of (2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is UMPZMGVMESXXCW-REWPJTCUSA-N. The full InChI is InChI=1S/C24H24ClF3N4O2/c1-23(34,24(26,27)28)22(33)32-6-4-13-7-14(8-16(18(13)12-32)20-3-2-5-29-20)15-9-17-19(25)11-31-21(17)30-10-15/h7-11,20,29,34H,2-6,12H2,1H3,(H,30,31)/t20-,23-/m0/s1.
What are the key properties of (2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 492.93 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(2S)-pyrrolidin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 164912840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).