8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane

C21H18ClF4N5O2 — CID 171828602

IUPAC8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane
SMILESCOc1nc(N2CCNC3(COC3)C2)c2cnc(-c3cccc(Cl)c3C(F)(F)F)c(F)c2n1
InChIInChI=1S/C21H18ClF4N5O2/c1-32-19-29-17-12(18(30-19)31-6-5-28-20(8-31)9-33-10-20)7-27-16(15(17)23)11-3-2-4-13(22)14(11)21(24,25)26/h2-4,7,28H,5-6,8-10H2,1H3
InChIKeyOTMNTCINFAPCKI-UHFFFAOYSA-N
MW483.85 g/mol
LogP3.69
Rot. Bonds3

About 8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane

8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane (PubChem CID 171828602) has the molecular formula C21H18ClF4N5O2 and a molecular weight of 483.85 g/mol. Its IUPAC name is 8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane
PubChem CID171828602
Molecular FormulaC21H18ClF4N5O2
Molecular Weight483.85 g/mol
Exact Mass483.11
IUPAC Name8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane
SMILESCOc1nc(N2CCNC3(COC3)C2)c2cnc(-c3cccc(Cl)c3C(F)(F)F)c(F)c2n1
InChIInChI=1S/C21H18ClF4N5O2/c1-32-19-29-17-12(18(30-19)31-6-5-28-20(8-31)9-33-10-20)7-27-16(15(17)23)11-3-2-4-13(22)14(11)21(24,25)26/h2-4,7,28H,5-6,8-10H2,1H3
InChIKeyOTMNTCINFAPCKI-UHFFFAOYSA-N
XLogP3.69
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane with MolForge

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Related Compounds

(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-(dimethylamino)pent-2-en-1-one
CID 172576965
(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 169127681
(E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171828479
7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline
CID 170572041
1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one
CID 171828374
7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine
CID 172589399
acetonitrile;7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidine
CID 172577249
7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine
CID 156645714
8-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]quinazolin-2-amine;1-methylpyrrolidine
CID 164878727
32-fluoro-8-methoxy-15-methyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one;1-methylpyrrolidine
CID 177326844
4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 167120276
(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 172576961

Frequently Asked Questions

What is the IUPAC name of 8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane?
The IUPAC name of 8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane (CID 171828602) is 8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane.
What is the SMILES notation for 8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane?
The canonical SMILES for 8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane is COc1nc(N2CCNC3(COC3)C2)c2cnc(-c3cccc(Cl)c3C(F)(F)F)c(F)c2n1.
What is the InChIKey of 8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane?
The InChIKey is OTMNTCINFAPCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N5O2/c1-32-19-29-17-12(18(30-19)31-6-5-28-20(8-31)9-33-10-20)7-27-16(15(17)23)11-3-2-4-13(22)14(11)21(24,25)26/h2-4,7,28H,5-6,8-10H2,1H3.
What are the key properties of 8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane?
8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane has a molecular weight of 483.85 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane is sourced from PubChem (CID 171828602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).