[6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate

C38H46F3N7O5 — CID 177326328

IUPAC[6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate
SMILESCCCC1(COc2nc(N3CC(F)CC(C)(NC=O)C3)c3cnc(-c4cc(OC(N)=O)cc5ccc(F)c(CCCOC)c45)c(F)c3n2)CCCN1C
InChIInChI=1S/C38H46F3N7O5/c1-5-11-38(12-7-13-47(38)3)21-52-36-45-33-28(34(46-36)48-19-24(39)17-37(2,20-48)44-22-49)18-43-32(31(33)41)27-16-25(53-35(42)50)15-23-9-10-29(40)26(30(23)27)8-6-14-51-4/h9-10,15-16,18,22,24H,5-8,11-14,17,19-21H2,1-4H3,(H2,42,50)(H,44,49)
InChIKeyTTXAHODLXCBTSS-UHFFFAOYSA-N
MW737.82 g/mol
LogP5.86
Rot. Bonds14

About [6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate

[6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate (PubChem CID 177326328) has the molecular formula C38H46F3N7O5 and a molecular weight of 737.82 g/mol. Its IUPAC name is [6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate.

Molecular Properties

Compound Name[6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate
PubChem CID177326328
Molecular FormulaC38H46F3N7O5
Molecular Weight737.82 g/mol
Exact Mass737.35
IUPAC Name[6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate
SMILESCCCC1(COc2nc(N3CC(F)CC(C)(NC=O)C3)c3cnc(-c4cc(OC(N)=O)cc5ccc(F)c(CCCOC)c45)c(F)c3n2)CCCN1C
InChIInChI=1S/C38H46F3N7O5/c1-5-11-38(12-7-13-47(38)3)21-52-36-45-33-28(34(46-36)48-19-24(39)17-37(2,20-48)44-22-49)18-43-32(31(33)41)27-16-25(53-35(42)50)15-23-9-10-29(40)26(30(23)27)8-6-14-51-4/h9-10,15-16,18,22,24H,5-8,11-14,17,19-21H2,1-4H3,(H2,42,50)(H,44,49)
InChIKeyTTXAHODLXCBTSS-UHFFFAOYSA-N
XLogP5.86
TPSA145.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.82
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-fluoro-1-[8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]-2-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl]formamide
CID 177326212
N-[1-[2-(7-azabicyclo[2.2.1]heptan-1-ylmethoxy)-8-fluoro-7-[7-fluoro-3-hydroxy-8-(3-methoxypropyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3-methylpiperidin-3-yl]formamide
CID 177326820
[6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-fluoro-5-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-formyloxypropyl)naphthalen-2-yl]oxymethyl morpholine-4-carboxylate
CID 177326001
1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepan-4-one
CID 167468868
N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-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]acetamide
CID 167468721
1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 167468906
tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175977178
[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] 2-[2-(2-methoxyethoxy)ethoxy]ethyl carbonate
CID 171063844
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176980628
9-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-oxa-9-azaspiro[4.5]decane
CID 167468655
[5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5R,6R)-6-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] 2,2-dimethylpropanoate
CID 170622099
5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octan-7-ol
CID 167468663

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate?
The IUPAC name of [6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate (CID 177326328) is [6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate.
What is the SMILES notation for [6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate?
The canonical SMILES for [6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate is CCCC1(COc2nc(N3CC(F)CC(C)(NC=O)C3)c3cnc(-c4cc(OC(N)=O)cc5ccc(F)c(CCCOC)c45)c(F)c3n2)CCCN1C.
What is the InChIKey of [6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate?
The InChIKey is TTXAHODLXCBTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3N7O5/c1-5-11-38(12-7-13-47(38)3)21-52-36-45-33-28(34(46-36)48-19-24(39)17-37(2,20-48)44-22-49)18-43-32(31(33)41)27-16-25(53-35(42)50)15-23-9-10-29(40)26(30(23)27)8-6-14-51-4/h9-10,15-16,18,22,24H,5-8,11-14,17,19-21H2,1-4H3,(H2,42,50)(H,44,49).
What are the key properties of [6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate?
[6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate has a molecular weight of 737.82 g/mol, XLogP of 5.86, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-[8-fluoro-4-(5-fluoro-3-formamido-3-methylpiperidin-1-yl)-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-(3-methoxypropyl)naphthalen-2-yl] carbamate is sourced from PubChem (CID 177326328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).