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

C25H24F3N7O2 — CID 90099427

IUPACethyl 4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccnc4[nH]c(C(F)(F)F)cc34)nc3cncc(C4CC4)c23)CC1
InChIInChI=1S/C25H24F3N7O2/c1-2-37-24(36)35-9-7-34(8-10-35)23-20-17(14-3-4-14)12-29-13-18(20)31-22(33-23)15-5-6-30-21-16(15)11-19(32-21)25(26,27)28/h5-6,11-14H,2-4,7-10H2,1H3,(H,30,32)
InChIKeyNYCHVNVISLWQJW-UHFFFAOYSA-N
MW511.51 g/mol
LogP4.74
Rot. Bonds4

About 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

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 (PubChem CID 90099427) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID90099427
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Nameethyl 4-[5-cyclopropyl-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc(-c3ccnc4[nH]c(C(F)(F)F)cc34)nc3cncc(C4CC4)c23)CC1
InChIInChI=1S/C25H24F3N7O2/c1-2-37-24(36)35-9-7-34(8-10-35)23-20-17(14-3-4-14)12-29-13-18(20)31-22(33-23)15-5-6-30-21-16(15)11-19(32-21)25(26,27)28/h5-6,11-14H,2-4,7-10H2,1H3,(H,30,32)
InChIKeyNYCHVNVISLWQJW-UHFFFAOYSA-N
XLogP4.74
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
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
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
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
5-cyclobutyl-N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrido[3,4-d]pyrimidin-4-amine;ethane
CID 144934835
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
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
tert-butyl 4-[5-cyclopropyl-2-[2-(2-fluoroanilino)-4-pyridinyl]pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 86716694
(3S)-1-[2-[2-(2-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperidin-3-amine
CID 118234600
4-(5-cyclopentyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-6-(trifluoromethoxy)-9H-pyrido[2,3-b]indole
CID 123708933
6-[[4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]amino]pyridine-3-carboxamide
CID 90098703

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCN(c2nc(-c3ccnc4[nH]c(C(F)(F)F)cc34)nc3cncc(C4CC4)c23)CC1.
What is the InChIKey of 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?
The InChIKey is NYCHVNVISLWQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-2-37-24(36)35-9-7-34(8-10-35)23-20-17(14-3-4-14)12-29-13-18(20)31-22(33-23)15-5-6-30-21-16(15)11-19(32-21)25(26,27)28/h5-6,11-14H,2-4,7-10H2,1H3,(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 511.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90099427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).