ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate

C30H33F3N8O3 — CID 177330427

IUPACethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(c2nc(OCC34CCN3CC(F)(F)C4)nc3c(F)c(-c4cc(C)cc5[nH]ncc45)ncc23)C1
InChIInChI=1S/C30H33F3N8O3/c1-3-43-28(42)36-18-5-4-7-40(13-18)26-21-11-34-24(19-9-17(2)10-22-20(19)12-35-39-22)23(31)25(21)37-27(38-26)44-16-29-6-8-41(29)15-30(32,33)14-29/h9-12,18H,3-8,13-16H2,1-2H3,(H,35,39)(H,36,42)
InChIKeyHWWZFNBZLWQKQL-UHFFFAOYSA-N
MW610.64 g/mol
LogP4.59
Rot. Bonds7

About ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate

ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 177330427) has the molecular formula C30H33F3N8O3 and a molecular weight of 610.64 g/mol. Its IUPAC name is ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
PubChem CID177330427
Molecular FormulaC30H33F3N8O3
Molecular Weight610.64 g/mol
Exact Mass610.26
IUPAC Nameethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(c2nc(OCC34CCN3CC(F)(F)C4)nc3c(F)c(-c4cc(C)cc5[nH]ncc45)ncc23)C1
InChIInChI=1S/C30H33F3N8O3/c1-3-43-28(42)36-18-5-4-7-40(13-18)26-21-11-34-24(19-9-17(2)10-22-20(19)12-35-39-22)23(31)25(21)37-27(38-26)44-16-29-6-8-41(29)15-30(32,33)14-29/h9-12,18H,3-8,13-16H2,1-2H3,(H,35,39)(H,36,42)
InChIKeyHWWZFNBZLWQKQL-UHFFFAOYSA-N
XLogP4.59
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.64
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

ethyl N-[1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 177330443
ethyl N-[1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methyl-3-azabicyclo[5.1.0]octan-7-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 177330524
cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 178017946
(1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol
CID 177329997
1-[7-(5,6-dimethyl-1H-indazol-4-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]-3-methylpiperidin-3-ol
CID 164534479
30-fluoro-24-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-9-methyl-5,6,16,21,23,25,29-heptazaheptacyclo[24.3.1.117,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaene
CID 177330375
cyclopropane;3-[3-[[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]propyl]cyclobutan-1-ol;methoxymethane
CID 177329726
1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidin-3-amine;cyclopropane;ethyl formate
CID 177330250
methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate
CID 166157353
(3R)-1-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 170956514
(11R,13S,18S)-9-chloro-31-fluoro-25-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-oxa-5,6,22,24,26,30-hexazaheptacyclo[25.3.1.118,22.02,10.03,7.011,13.023,28]dotriaconta-1(30),2,4,7,9,23,25,27(31),28-nonaene
CID 177330272
tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate
CID 166550510

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate (CID 177330427) is ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate is CCOC(=O)NC1CCCN(c2nc(OCC34CCN3CC(F)(F)C4)nc3c(F)c(-c4cc(C)cc5[nH]ncc45)ncc23)C1.
What is the InChIKey of ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is HWWZFNBZLWQKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O3/c1-3-43-28(42)36-18-5-4-7-40(13-18)26-21-11-34-24(19-9-17(2)10-22-20(19)12-35-39-22)23(31)25(21)37-27(38-26)44-16-29-6-8-41(29)15-30(32,33)14-29/h9-12,18H,3-8,13-16H2,1-2H3,(H,35,39)(H,36,42).
What are the key properties of ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate?
ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 610.64 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 177330427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).