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

C35H39F3N6O4 — CID 177326820

IUPACN-[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
SMILESCOCCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC(F)CC(C)(NC=O)C5)nc(OCC56CCC(CC5)N6)nc4c3F)c12
InChIInChI=1S/C35H39F3N6O4/c1-34(40-19-45)14-21(36)16-44(17-34)32-26-15-39-30(25-13-23(46)12-20-5-6-27(37)24(28(20)25)4-3-11-47-2)29(38)31(26)41-33(42-32)48-18-35-9-7-22(43-35)8-10-35/h5-6,12-13,15,19,21-22,43,46H,3-4,7-11,14,16-18H2,1-2H3,(H,40,45)
InChIKeyOBUVJOWFMNRHTL-UHFFFAOYSA-N
MW664.73 g/mol
LogP5.12
Rot. Bonds11

About 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

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 (PubChem CID 177326820) has the molecular formula C35H39F3N6O4 and a molecular weight of 664.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177326820
Molecular FormulaC35H39F3N6O4
Molecular Weight664.73 g/mol
Exact Mass664.30
IUPAC NameN-[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
SMILESCOCCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC(F)CC(C)(NC=O)C5)nc(OCC56CCC(CC5)N6)nc4c3F)c12
InChIInChI=1S/C35H39F3N6O4/c1-34(40-19-45)14-21(36)16-44(17-34)32-26-15-39-30(25-13-23(46)12-20-5-6-27(37)24(28(20)25)4-3-11-47-2)29(38)31(26)41-33(42-32)48-18-35-9-7-22(43-35)8-10-35/h5-6,12-13,15,19,21-22,43,46H,3-4,7-11,14,16-18H2,1-2H3,(H,40,45)
InChIKeyOBUVJOWFMNRHTL-UHFFFAOYSA-N
XLogP5.12
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.73
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[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
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-1-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 168908137
9-[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]-2-hydroxy-1,3,9-triazaspiro[4.5]decan-4-one
CID 164534465
8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]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 164535005
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
9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one
CID 167468591
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carbaldehyde
CID 167120206
(3R)-1-[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]piperidin-3-ol
CID 167119885
3-[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]-8-oxa-3-azabicyclo[4.2.0]octan-7-one
CID 175977147
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167468687
1-[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]-N-methylpiperidine-3-sulfonamide
CID 167468757

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC(F)CC(C)(NC=O)C5)nc(OCC56CCC(CC5)N6)nc4c3F)c12.
What is the InChIKey of 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?
The InChIKey is OBUVJOWFMNRHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O4/c1-34(40-19-45)14-21(36)16-44(17-34)32-26-15-39-30(25-13-23(46)12-20-5-6-27(37)24(28(20)25)4-3-11-47-2)29(38)31(26)41-33(42-32)48-18-35-9-7-22(43-35)8-10-35/h5-6,12-13,15,19,21-22,43,46H,3-4,7-11,14,16-18H2,1-2H3,(H,40,45).
What are the key properties of 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?
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 has a molecular weight of 664.73 g/mol, XLogP of 5.12, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177326820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).