2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one

C32H31F5N4O4 — CID 171105972

IUPAC2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one
SMILESCc1c(-c2cc(O)cc3cccc(F)c23)oc(=O)c2c(N3CCC(C(F)(F)F)CC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
InChIInChI=1S/C32H31F5N4O4/c1-17-26-25(29(43)45-27(17)22-13-21(42)12-18-4-2-5-23(34)24(18)22)28(40-10-6-19(7-11-40)32(35,36)37)39-30(38-26)44-16-31-8-3-9-41(31)15-20(33)14-31/h2,4-5,12-13,19-20,42H,3,6-11,14-16H2,1H3/t20-,31+/m1/s1
InChIKeyAITNSJMMVWLVEO-QJWGWKRISA-N
MW630.61 g/mol
LogP6.29
Rot. Bonds5

About 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one (PubChem CID 171105972) has the molecular formula C32H31F5N4O4 and a molecular weight of 630.61 g/mol. Its IUPAC name is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one
PubChem CID171105972
Molecular FormulaC32H31F5N4O4
Molecular Weight630.61 g/mol
Exact Mass630.23
IUPAC Name2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one
SMILESCc1c(-c2cc(O)cc3cccc(F)c23)oc(=O)c2c(N3CCC(C(F)(F)F)CC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
InChIInChI=1S/C32H31F5N4O4/c1-17-26-25(29(43)45-27(17)22-13-21(42)12-18-4-2-5-23(34)24(18)22)28(40-10-6-19(7-11-40)32(35,36)37)39-30(38-26)44-16-31-8-3-9-41(31)15-20(33)14-31/h2,4-5,12-13,19-20,42H,3,6-11,14-16H2,1H3/t20-,31+/m1/s1
InChIKeyAITNSJMMVWLVEO-QJWGWKRISA-N
XLogP6.29
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.61
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

4-(azetidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171105946
4-(4,4-difluoropiperidin-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171106270
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(4-methyl-1,4-diazepan-1-yl)pyrano[4,3-d]pyrimidin-5-one
CID 171105912
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)pyrano[4,3-d]pyrimidin-5-one
CID 171105747
4-(cyclobutylmethylamino)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171105963
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-4-[(2-methoxy-2-methylpropyl)amino]-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171106347
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(quinolin-8-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
CID 171106255
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one
CID 171105802
8-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-8-methyl-5-oxopyrano[4,3-d]pyrimidin-7-yl]-6-hydroxynaphthalene-1-carbonitrile
CID 171106115
4-(2-azabicyclo[3.1.0]hexan-2-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171105851
4-amino-7-[7-fluoro-8-[2-[5-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-5-oxo-4-phenylmethoxypyrano[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxyethynyl]-3-hydroxynaphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171106445
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 167190806

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one (CID 171105972) is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one is Cc1c(-c2cc(O)cc3cccc(F)c23)oc(=O)c2c(N3CCC(C(F)(F)F)CC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12.
What is the InChIKey of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one?
The InChIKey is AITNSJMMVWLVEO-QJWGWKRISA-N. The full InChI is InChI=1S/C32H31F5N4O4/c1-17-26-25(29(43)45-27(17)22-13-21(42)12-18-4-2-5-23(34)24(18)22)28(40-10-6-19(7-11-40)32(35,36)37)39-30(38-26)44-16-31-8-3-9-41(31)15-20(33)14-31/h2,4-5,12-13,19-20,42H,3,6-11,14-16H2,1H3/t20-,31+/m1/s1.
What are the key properties of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one?
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one has a molecular weight of 630.61 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171105972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).