[1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol

C24H23F3N6O — CID 90098638

IUPAC[1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2nc(-c3ccnc4[nH]c(C(F)(F)F)cc34)nc3cncc(C4CC4)c23)CC1
InChIInChI=1S/C24H23F3N6O/c25-24(26,27)19-9-16-15(3-6-29-21(16)31-19)22-30-18-11-28-10-17(14-1-2-14)20(18)23(32-22)33-7-4-13(12-34)5-8-33/h3,6,9-11,13-14,34H,1-2,4-5,7-8,12H2,(H,29,31)
InChIKeyUZVYNKZONZULKE-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.67
Rot. Bonds4

About [1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol

[1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol (PubChem CID 90098638) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is [1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
PubChem CID90098638
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name[1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol
SMILESOCC1CCN(c2nc(-c3ccnc4[nH]c(C(F)(F)F)cc34)nc3cncc(C4CC4)c23)CC1
InChIInChI=1S/C24H23F3N6O/c25-24(26,27)19-9-16-15(3-6-29-21(16)31-19)22-30-18-11-28-10-17(14-1-2-14)20(18)23(32-22)33-7-4-13(12-34)5-8-33/h3,6,9-11,13-14,34H,1-2,4-5,7-8,12H2,(H,29,31)
InChIKeyUZVYNKZONZULKE-UHFFFAOYSA-N
XLogP4.67
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]thiomorpholine
CID 90098572
ethyl 4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 90099427
1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-4-ol
CID 90098795
1-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
CID 118224929
1-[2-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 90098538
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 118388293
5-bromo-4-piperazin-1-yl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 90099467
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl)-5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidine
CID 118388610
(3R,4R)-4-[3-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,4,7,14-tetrazatetracyclo[7.5.1.05,15.010,13]pentadeca-1,3,5(15),6,8-pentaen-14-yl]pyrrolidin-3-ol
CID 155259278
2-[2-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
CID 121279942
5-cyclopropyl-N-[(3R,4R)-4-methoxypyrrolidin-3-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 155259532
N-[5-cyclobutyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]-1-piperidin-4-ylmethanimine
CID 144885127

Frequently Asked Questions

What is the IUPAC name of [1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol (CID 90098638) is [1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol is OCC1CCN(c2nc(-c3ccnc4[nH]c(C(F)(F)F)cc34)nc3cncc(C4CC4)c23)CC1.
What is the InChIKey of [1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol?
The InChIKey is UZVYNKZONZULKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O/c25-24(26,27)19-9-16-15(3-6-29-21(16)31-19)22-30-18-11-28-10-17(14-1-2-14)20(18)23(32-22)33-7-4-13(12-34)5-8-33/h3,6,9-11,13-14,34H,1-2,4-5,7-8,12H2,(H,29,31).
What are the key properties of [1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol?
[1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol has a molecular weight of 468.48 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 90098638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).