tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C38H40ClF4N7O5 — CID 154643839

IUPACtert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C38H40ClF4N7O5/c1-36(2,3)54-34(51)49-15-14-48(18-22(49)12-13-44)32-25-17-45-30(24-9-7-8-21-10-11-26(40)28(39)27(21)24)29(41)31(25)46-33(47-32)53-19-23-16-38(42,43)20-50(23)35(52)55-37(4,5)6/h7-11,17,22-23H,12,14-16,18-20H2,1-6H3/t22-,23-/m0/s1
InChIKeyFPWWNEUGRNKDPM-GOTSBHOMSA-N
MW786.23 g/mol
LogP8.14
Rot. Bonds6

About tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 154643839) has the molecular formula C38H40ClF4N7O5 and a molecular weight of 786.23 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID154643839
Molecular FormulaC38H40ClF4N7O5
Molecular Weight786.23 g/mol
Exact Mass785.27
IUPAC Nametert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C38H40ClF4N7O5/c1-36(2,3)54-34(51)49-15-14-48(18-22(49)12-13-44)32-25-17-45-30(24-9-7-8-21-10-11-26(40)28(39)27(21)24)29(41)31(25)46-33(47-32)53-19-23-16-38(42,43)20-50(23)35(52)55-37(4,5)6/h7-11,17,22-23H,12,14-16,18-20H2,1-6H3/t22-,23-/m0/s1
InChIKeyFPWWNEUGRNKDPM-GOTSBHOMSA-N
XLogP8.14
TPSA134.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.23
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate 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

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
CID 155233433
US11453683, Example 115
CID 156124688
US11453683, Example 351
CID 156124735
US11453683, Example 352
CID 156124741
US11453683, Example 405
CID 156124750
US11453683, Example 408
CID 156124760
US11453683, Example 413
CID 156124770
US11453683, Example 29
CID 156124792
US11453683, Example 43
CID 156124817
US11453683, Example 34
CID 156124825
US20230279025, Example 149
CID 156124842
US11453683, Example 132
CID 156124895

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 154643839) is tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N.
What is the InChIKey of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is FPWWNEUGRNKDPM-GOTSBHOMSA-N. The full InChI is InChI=1S/C38H40ClF4N7O5/c1-36(2,3)54-34(51)49-15-14-48(18-22(49)12-13-44)32-25-17-45-30(24-9-7-8-21-10-11-26(40)28(39)27(21)24)29(41)31(25)46-33(47-32)53-19-23-16-38(42,43)20-50(23)35(52)55-37(4,5)6/h7-11,17,22-23H,12,14-16,18-20H2,1-6H3/t22-,23-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 786.23 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 154643839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).