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

C30H34ClFN8O3 — CID 177330524

IUPACethyl 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
SMILESCCOC(=O)NC1CCN(c2nc(OCC34CCCNCC3(C)C4)nc3c(F)c(-c4cc(Cl)cc5[nH]ncc45)ncc23)C1
InChIInChI=1S/C30H34ClFN8O3/c1-3-42-28(41)36-18-5-8-40(13-18)26-21-11-34-24(19-9-17(31)10-22-20(19)12-35-39-22)23(32)25(21)37-27(38-26)43-16-30-6-4-7-33-15-29(30,2)14-30/h9-12,18,33H,3-8,13-16H2,1-2H3,(H,35,39)(H,36,41)
InChIKeyPDFGXUACXYROHH-UHFFFAOYSA-N
MW609.11 g/mol
LogP4.84
Rot. Bonds7

About 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

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 (PubChem CID 177330524) has the molecular formula C30H34ClFN8O3 and a molecular weight of 609.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID177330524
Molecular FormulaC30H34ClFN8O3
Molecular Weight609.11 g/mol
Exact Mass608.24
IUPAC Nameethyl 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
SMILESCCOC(=O)NC1CCN(c2nc(OCC34CCCNCC3(C)C4)nc3c(F)c(-c4cc(Cl)cc5[nH]ncc45)ncc23)C1
InChIInChI=1S/C30H34ClFN8O3/c1-3-42-28(41)36-18-5-8-40(13-18)26-21-11-34-24(19-9-17(31)10-22-20(19)12-35-39-22)23(32)25(21)37-27(38-26)43-16-30-6-4-7-33-15-29(30,2)14-30/h9-12,18,33H,3-8,13-16H2,1-2H3,(H,35,39)(H,36,41)
InChIKeyPDFGXUACXYROHH-UHFFFAOYSA-N
XLogP4.84
TPSA130.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.11
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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-[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
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
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
tert-butyl 3-[8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171484825
24-(3-azabicyclo[5.1.0]octan-7-ylmethoxy)-30-fluoro-9-methyl-15-oxa-5,6,17,21,23,25,29-heptazahexacyclo[24.3.1.118,21.02,10.03,7.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one
CID 177330699
(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
7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 177330764
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-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534932
7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 164521637
ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate
CID 176937988

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)NC1CCN(c2nc(OCC34CCCNCC3(C)C4)nc3c(F)c(-c4cc(Cl)cc5[nH]ncc45)ncc23)C1.
What is the InChIKey of 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?
The InChIKey is PDFGXUACXYROHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN8O3/c1-3-42-28(41)36-18-5-8-40(13-18)26-21-11-34-24(19-9-17(31)10-22-20(19)12-35-39-22)23(32)25(21)37-27(38-26)43-16-30-6-4-7-33-15-29(30,2)14-30/h9-12,18,33H,3-8,13-16H2,1-2H3,(H,35,39)(H,36,41).
What are the key properties of 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?
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 has a molecular weight of 609.11 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177330524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).