2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

C22H20F3N5O — CID 53246831

IUPAC2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESO=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc(C(F)(F)F)cc4)n3)cc21
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)14-3-1-13(2-4-14)19-27-8-5-16(30-19)17-11-15-18(29-17)21(12-28-20(15)31)6-9-26-10-7-21/h1-5,8,11,26,29H,6-7,9-10,12H2,(H,28,31)
InChIKeyGVVFBBCDUKYDOI-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.52
Rot. Bonds2

About 2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 53246831) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
PubChem CID53246831
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
SMILESO=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc(C(F)(F)F)cc4)n3)cc21
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)14-3-1-13(2-4-14)19-27-8-5-16(30-19)17-11-15-18(29-17)21(12-28-20(15)31)6-9-26-10-7-21/h1-5,8,11,26,29H,6-7,9-10,12H2,(H,28,31)
InChIKeyGVVFBBCDUKYDOI-UHFFFAOYSA-N
XLogP3.52
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 53246831) is 2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.
What is the SMILES notation for 2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The canonical SMILES for 2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc(C(F)(F)F)cc4)n3)cc21.
What is the InChIKey of 2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The InChIKey is GVVFBBCDUKYDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O/c23-22(24,25)14-3-1-13(2-4-14)19-27-8-5-16(30-19)17-11-15-18(29-17)21(12-28-20(15)31)6-9-26-10-7-21/h1-5,8,11,26,29H,6-7,9-10,12H2,(H,28,31).
What are the key properties of 2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 427.43 g/mol, XLogP of 3.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 53246831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).