(8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]

C26H29F4N5O — CID 176951402

IUPAC(8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]
SMILESCc1ncc2c(N3CCCCC4C(F)C43)nc(OC[C@]34CC(=C(F)F)CN3CCC43CC3)nc2c1F
InChIInChI=1S/C26H29F4N5O/c1-14-18(27)20-17(11-31-14)23(35-8-3-2-4-16-19(28)21(16)35)33-24(32-20)36-13-26-10-15(22(29)30)12-34(26)9-7-25(26)5-6-25/h11,16,19,21H,2-10,12-13H2,1H3/t16?,19?,21?,26-/m0/s1
InChIKeyXOTSWAPMWBJLSZ-HZYKQEPTSA-N
MW503.54 g/mol
LogP4.96
Rot. Bonds4

About (8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]

(8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane] (PubChem CID 176951402) has the molecular formula C26H29F4N5O and a molecular weight of 503.54 g/mol. Its IUPAC name is (8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane].

Molecular Properties

Compound Name(8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]
PubChem CID176951402
Molecular FormulaC26H29F4N5O
Molecular Weight503.54 g/mol
Exact Mass503.23
IUPAC Name(8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]
SMILESCc1ncc2c(N3CCCCC4C(F)C43)nc(OC[C@]34CC(=C(F)F)CN3CCC43CC3)nc2c1F
InChIInChI=1S/C26H29F4N5O/c1-14-18(27)20-17(11-31-14)23(35-8-3-2-4-16-19(28)21(16)35)33-24(32-20)36-13-26-10-15(22(29)30)12-34(26)9-7-25(26)5-6-25/h11,16,19,21H,2-10,12-13H2,1H3/t16?,19?,21?,26-/m0/s1
InChIKeyXOTSWAPMWBJLSZ-HZYKQEPTSA-N
XLogP4.96
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane] with MolForge

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Related Compounds

(8R)-8-[[7-chloro-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-2-yl]oxy-dideuteriomethyl]-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]
CID 176776494
(1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 176776502
4-[2-[dideuterio-[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]-4-[(1S,7R,8S)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]-8-methylpyrido[4,3-d]pyrimidin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
CID 177267501
7-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 174214166
2-[8-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalen-1-yl]ethynylthallium
CID 176855066
4-[2-(2,2-difluoroethenyl)-1H-pyrazin-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-methylpyrido[4,3-d]pyrimidine;ethane;molecular hydrogen
CID 177213294
4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7R,8R)-8-fluoro-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-amine
CID 176776461
[(2R)-2-tert-butyl-1-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl] carbamate
CID 175993745
tert-butyl (1R,5S)-3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645519
3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methylphenyl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 175889352
4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-2-[[(8R)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 177212992
4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine
CID 167596151

Frequently Asked Questions

What is the IUPAC name of (8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]?
The IUPAC name of (8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane] (CID 176951402) is (8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane].
What is the SMILES notation for (8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]?
The canonical SMILES for (8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane] is Cc1ncc2c(N3CCCCC4C(F)C43)nc(OC[C@]34CC(=C(F)F)CN3CCC43CC3)nc2c1F.
What is the InChIKey of (8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]?
The InChIKey is XOTSWAPMWBJLSZ-HZYKQEPTSA-N. The full InChI is InChI=1S/C26H29F4N5O/c1-14-18(27)20-17(11-31-14)23(35-8-3-2-4-16-19(28)21(16)35)33-24(32-20)36-13-26-10-15(22(29)30)12-34(26)9-7-25(26)5-6-25/h11,16,19,21H,2-10,12-13H2,1H3/t16?,19?,21?,26-/m0/s1.
What are the key properties of (8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]?
(8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane] has a molecular weight of 503.54 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-(difluoromethylidene)-8-[[8-fluoro-4-(8-fluoro-2-azabicyclo[5.1.0]octan-2-yl)-7-methylpyrido[4,3-d]pyrimidin-2-yl]oxymethyl]spiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane] is sourced from PubChem (CID 176951402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).