1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]

C19H18F3N5 — CID 11996455

IUPAC1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]
SMILESFC(F)(F)c1ccc2c(c1)C1(CCNCC1)CN2c1ncnc2[nH]ccc12
InChIInChI=1S/C19H18F3N5/c20-19(21,22)12-1-2-15-14(9-12)18(4-7-23-8-5-18)10-27(15)17-13-3-6-24-16(13)25-11-26-17/h1-3,6,9,11,23H,4-5,7-8,10H2,(H,24,25,26)
InChIKeyDXXFERLHXRSVMP-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.75
Rot. Bonds1

About 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]

1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine] (PubChem CID 11996455) has the molecular formula C19H18F3N5 and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine].

Molecular Properties

Compound Name1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]
PubChem CID11996455
Molecular FormulaC19H18F3N5
Molecular Weight373.38 g/mol
Exact Mass373.15
IUPAC Name1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]
SMILESFC(F)(F)c1ccc2c(c1)C1(CCNCC1)CN2c1ncnc2[nH]ccc12
InChIInChI=1S/C19H18F3N5/c20-19(21,22)12-1-2-15-14(9-12)18(4-7-23-8-5-18)10-27(15)17-13-3-6-24-16(13)25-11-26-17/h1-3,6,9,11,23H,4-5,7-8,10H2,(H,24,25,26)
InChIKeyDXXFERLHXRSVMP-UHFFFAOYSA-N
XLogP3.75
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]?
The IUPAC name of 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine] (CID 11996455) is 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine].
What is the SMILES notation for 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]?
The canonical SMILES for 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine] is FC(F)(F)c1ccc2c(c1)C1(CCNCC1)CN2c1ncnc2[nH]ccc12.
What is the InChIKey of 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]?
The InChIKey is DXXFERLHXRSVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5/c20-19(21,22)12-1-2-15-14(9-12)18(4-7-23-8-5-18)10-27(15)17-13-3-6-24-16(13)25-11-26-17/h1-3,6,9,11,23H,4-5,7-8,10H2,(H,24,25,26).
What are the key properties of 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]?
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine] has a molecular weight of 373.38 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine] is sourced from PubChem (CID 11996455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).