5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C35H38F3N5O3 — CID 175635154

IUPAC5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@]6(CCO6)C5)nc(OCC5(CN6CC(C)(F)C6)CC5)nc4c3F)c12
InChIInChI=1S/C35H38F3N5O3/c1-3-23-26(36)6-5-21-13-22(44)14-24(27(21)23)29-28(37)30-25(15-39-29)31(43-11-4-7-35(19-43)10-12-46-35)41-32(40-30)45-20-34(8-9-34)18-42-16-33(2,38)17-42/h5-6,13-15,44H,3-4,7-12,16-20H2,1-2H3/t35-/m0/s1
InChIKeyCWPWDISWOOYWCN-DHUJRADRSA-N
MW633.72 g/mol
LogP6.35
Rot. Bonds8

About 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 175635154) has the molecular formula C35H38F3N5O3 and a molecular weight of 633.72 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID175635154
Molecular FormulaC35H38F3N5O3
Molecular Weight633.72 g/mol
Exact Mass633.29
IUPAC Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@]6(CCO6)C5)nc(OCC5(CN6CC(C)(F)C6)CC5)nc4c3F)c12
InChIInChI=1S/C35H38F3N5O3/c1-3-23-26(36)6-5-21-13-22(44)14-24(27(21)23)29-28(37)30-25(15-39-29)31(43-11-4-7-35(19-43)10-12-46-35)41-32(40-30)45-20-34(8-9-34)18-42-16-33(2,38)17-42/h5-6,13-15,44H,3-4,7-12,16-20H2,1-2H3/t35-/m0/s1
InChIKeyCWPWDISWOOYWCN-DHUJRADRSA-N
XLogP6.35
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Launch Full Analysis

Related Compounds

[1-[[7-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methanol
CID 171786258
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(5-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167468684
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175635799
1-[6-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171786333
5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methoxy]-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167120201
(4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
CID 167380990
3-[6-[1-[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3-difluoropiperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 171786196
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184959
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-8-azaspiro[5.5]undec-3-en-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176896058
(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3S,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164535155
4-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 164534299
(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(3R,8S)-3-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175977619

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 175635154) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@]6(CCO6)C5)nc(OCC5(CN6CC(C)(F)C6)CC5)nc4c3F)c12.
What is the InChIKey of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is CWPWDISWOOYWCN-DHUJRADRSA-N. The full InChI is InChI=1S/C35H38F3N5O3/c1-3-23-26(36)6-5-21-13-22(44)14-24(27(21)23)29-28(37)30-25(15-39-29)31(43-11-4-7-35(19-43)10-12-46-35)41-32(40-30)45-20-34(8-9-34)18-42-16-33(2,38)17-42/h5-6,13-15,44H,3-4,7-12,16-20H2,1-2H3/t35-/m0/s1.
What are the key properties of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 633.72 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-fluoro-3-methylazetidin-1-yl)methyl]cyclopropyl]methoxy]-4-[(4S)-1-oxa-8-azaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 175635154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).