benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C39H36ClF4N7O4 — CID 155630116

IUPACbenzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(OCC(F)(F)F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C39H36ClF4N7O4/c1-45-18-27-20-50(16-17-51(27)38(52)54-21-24-8-4-3-5-9-24)36-29-19-46-33(28-12-6-10-25-13-14-30(41)32(40)31(25)28)35(55-23-39(42,43)44)34(29)47-37(48-36)53-22-26-11-7-15-49(26)2/h3-6,8-10,12-14,19,26-27H,7,11,15-18,20-23H2,2H3/t26-,27-/m0/s1
InChIKeyFQYCAMFFUQNSAJ-SVBPBHIXSA-N
MW778.21 g/mol
LogP7.80
Rot. Bonds10

About benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 155630116) has the molecular formula C39H36ClF4N7O4 and a molecular weight of 778.21 g/mol. Its IUPAC name is benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
PubChem CID155630116
Molecular FormulaC39H36ClF4N7O4
Molecular Weight778.21 g/mol
Exact Mass777.25
IUPAC Namebenzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(OCC(F)(F)F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C39H36ClF4N7O4/c1-45-18-27-20-50(16-17-51(27)38(52)54-21-24-8-4-3-5-9-24)36-29-19-46-33(28-12-6-10-25-13-14-30(41)32(40)31(25)28)35(55-23-39(42,43)44)34(29)47-37(48-36)53-22-26-11-7-15-49(26)2/h3-6,8-10,12-14,19,26-27H,7,11,15-18,20-23H2,2H3/t26-,27-/m0/s1
InChIKeyFQYCAMFFUQNSAJ-SVBPBHIXSA-N
XLogP7.80
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.21
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 155630116) is benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(OCC(F)(F)F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The InChIKey is FQYCAMFFUQNSAJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C39H36ClF4N7O4/c1-45-18-27-20-50(16-17-51(27)38(52)54-21-24-8-4-3-5-9-24)36-29-19-46-33(28-12-6-10-25-13-14-30(41)32(40)31(25)28)35(55-23-39(42,43)44)34(29)47-37(48-36)53-22-26-11-7-15-49(26)2/h3-6,8-10,12-14,19,26-27H,7,11,15-18,20-23H2,2H3/t26-,27-/m0/s1.
What are the key properties of benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 778.21 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155630116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).