4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one

C22H23ClF3N5O3 — CID 138594244

IUPAC4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCOc1ccc(Cl)c2c1N(CC(F)(F)F)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3)CC1
InChIInChI=1S/C22H23ClF3N5O3/c1-34-14-5-4-13(23)15-16(14)31(11-22(24,25)26)19(33)21(15)6-9-30(10-7-21)20-28-17-12(18(32)29-20)3-2-8-27-17/h4-5H,2-3,6-11H2,1H3,(H2,27,28,29,32)
InChIKeyADCPBSPUBRXTGZ-UHFFFAOYSA-N
MW497.91 g/mol
LogP3.24
Rot. Bonds3

About 4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one

4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 138594244) has the molecular formula C22H23ClF3N5O3 and a molecular weight of 497.91 g/mol. Its IUPAC name is 4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID138594244
Molecular FormulaC22H23ClF3N5O3
Molecular Weight497.91 g/mol
Exact Mass497.14
IUPAC Name4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCOc1ccc(Cl)c2c1N(CC(F)(F)F)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3)CC1
InChIInChI=1S/C22H23ClF3N5O3/c1-34-14-5-4-13(23)15-16(14)31(11-22(24,25)26)19(33)21(15)6-9-30(10-7-21)20-28-17-12(18(32)29-20)3-2-8-27-17/h4-5H,2-3,6-11H2,1H3,(H2,27,28,29,32)
InChIKeyADCPBSPUBRXTGZ-UHFFFAOYSA-N
XLogP3.24
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one (CID 138594244) is 4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one is COc1ccc(Cl)c2c1N(CC(F)(F)F)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3)CC1.
What is the InChIKey of 4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is ADCPBSPUBRXTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O3/c1-34-14-5-4-13(23)15-16(14)31(11-22(24,25)26)19(33)21(15)6-9-30(10-7-21)20-28-17-12(18(32)29-20)3-2-8-27-17/h4-5H,2-3,6-11H2,1H3,(H2,27,28,29,32).
What are the key properties of 4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one?
4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 497.91 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methoxy-1'-(4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-2-yl)-1-(2,2,2-trifluoroethyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 138594244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).