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

C22H19ClF3N5O — CID 53246709

IUPAC2-[2-[3-chloro-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)c(Cl)c4)n3)cc21
InChIInChI=1S/C22H19ClF3N5O/c23-15-9-12(1-2-14(15)22(24,25)26)19-28-6-3-16(31-19)17-10-13-18(30-17)21(11-29-20(13)32)4-7-27-8-5-21/h1-3,6,9-10,27,30H,4-5,7-8,11H2,(H,29,32)
InChIKeyIBBAFDFEJBGKLN-UHFFFAOYSA-N
MW461.88 g/mol
LogP4.18
Rot. Bonds2

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

2-[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 53246709) has the molecular formula C22H19ClF3N5O and a molecular weight of 461.88 g/mol. Its IUPAC name is 2-[2-[3-chloro-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-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
PubChem CID53246709
Molecular FormulaC22H19ClF3N5O
Molecular Weight461.88 g/mol
Exact Mass461.12
IUPAC Name2-[2-[3-chloro-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)c(Cl)c4)n3)cc21
InChIInChI=1S/C22H19ClF3N5O/c23-15-9-12(1-2-14(15)22(24,25)26)19-28-6-3-16(31-19)17-10-13-18(30-17)21(11-29-20(13)32)4-7-27-8-5-21/h1-3,6,9-10,27,30H,4-5,7-8,11H2,(H,29,32)
InChIKeyIBBAFDFEJBGKLN-UHFFFAOYSA-N
XLogP4.18
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-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-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 53246709) is 2-[2-[3-chloro-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-[3-chloro-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-[3-chloro-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)c(Cl)c4)n3)cc21.
What is the InChIKey of 2-[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
The InChIKey is IBBAFDFEJBGKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O/c23-15-9-12(1-2-14(15)22(24,25)26)19-28-6-3-16(31-19)17-10-13-18(30-17)21(11-29-20(13)32)4-7-27-8-5-21/h1-3,6,9-10,27,30H,4-5,7-8,11H2,(H,29,32).
What are the key properties of 2-[2-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?
2-[2-[3-chloro-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 461.88 g/mol, XLogP of 4.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-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 53246709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).