1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate

C42H45F4N7O7 — CID 172508171

IUPAC1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate
SMILESC#Cc1c(F)ccc2cc(OC(=O)N(C)CCNC(=O)OC(C)OC(=O)C(C)C)cc(-c3ncc4c(N(C)[C@H]5C[C@@H]5F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C42H45F4N7O7/c1-7-27-30(44)10-9-24-15-26(60-41(56)51(5)14-12-47-40(55)59-23(4)58-38(54)22(2)3)16-28(33(24)27)35-34(46)36-29(19-48-35)37(52(6)32-17-31(32)45)50-39(49-36)57-21-42-11-8-13-53(42)20-25(43)18-42/h1,9-10,15-16,19,22-23,25,31-32H,8,11-14,17-18,20-21H2,2-6H3,(H,47,55)/t23?,25-,31+,32+,42+/m1/s1
InChIKeyWGYKOBXSRVFIMM-DDSPRPBYSA-N
MW835.86 g/mol
LogP6.31
Rot. Bonds13

About 1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate

1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 172508171) has the molecular formula C42H45F4N7O7 and a molecular weight of 835.86 g/mol. Its IUPAC name is 1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate
PubChem CID172508171
Molecular FormulaC42H45F4N7O7
Molecular Weight835.86 g/mol
Exact Mass835.33
IUPAC Name1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate
SMILESC#Cc1c(F)ccc2cc(OC(=O)N(C)CCNC(=O)OC(C)OC(=O)C(C)C)cc(-c3ncc4c(N(C)[C@H]5C[C@@H]5F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C42H45F4N7O7/c1-7-27-30(44)10-9-24-15-26(60-41(56)51(5)14-12-47-40(55)59-23(4)58-38(54)22(2)3)16-28(33(24)27)35-34(46)36-29(19-48-35)37(52(6)32-17-31(32)45)50-39(49-36)57-21-42-11-8-13-53(42)20-25(43)18-42/h1,9-10,15-16,19,22-23,25,31-32H,8,11-14,17-18,20-21H2,2-6H3,(H,47,55)/t23?,25-,31+,32+,42+/m1/s1
InChIKeyWGYKOBXSRVFIMM-DDSPRPBYSA-N
XLogP6.31
TPSA148.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.86
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate 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

[4-[4-(diazepan-1-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] N-(2-aminoethyl)-N-methylcarbamate
CID 176727928
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172508197
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172508162
1-[(3S,4S)-3-[[7-(8-ethynyl-7-fluoronaphthalen-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]-methylamino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577379
6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
CID 172508211
1-(3-methylbutanoyloxy)ethyl 2-[7-(8-ethynyl-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]diazepane-1-carboxylate
CID 176727731
[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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] 3,3-dimethylbutanoate
CID 171064244
4-[4-(diazinan-1-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-ol
CID 176727492
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2R)-2-hydroxy-2-methylcyclopropyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184455
[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] pyridine-3-carboxylate
CID 171064204
[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
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184876

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate?
The IUPAC name of 1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate (CID 172508171) is 1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for 1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate is C#Cc1c(F)ccc2cc(OC(=O)N(C)CCNC(=O)OC(C)OC(=O)C(C)C)cc(-c3ncc4c(N(C)[C@H]5C[C@@H]5F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate?
The InChIKey is WGYKOBXSRVFIMM-DDSPRPBYSA-N. The full InChI is InChI=1S/C42H45F4N7O7/c1-7-27-30(44)10-9-24-15-26(60-41(56)51(5)14-12-47-40(55)59-23(4)58-38(54)22(2)3)16-28(33(24)27)35-34(46)36-29(19-48-35)37(52(6)32-17-31(32)45)50-39(49-36)57-21-42-11-8-13-53(42)20-25(43)18-42/h1,9-10,15-16,19,22-23,25,31-32H,8,11-14,17-18,20-21H2,2-6H3,(H,47,55)/t23?,25-,31+,32+,42+/m1/s1.
What are the key properties of 1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate?
1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 835.86 g/mol, XLogP of 6.31, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-ethynyl-6-fluoro-4-[8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]oxycarbonyl-methylamino]ethylcarbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 172508171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).