tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate

C36H38ClF4N7O4 — CID 153427965

IUPACtert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C36H38ClF4N7O4/c1-21(38)32(49)47-14-13-46(17-24(47)16-42-5)31-25-11-12-45(28-8-6-7-22-9-10-26(39)30(37)29(22)28)18-27(25)43-33(44-31)51-19-23-15-36(40,41)20-48(23)34(50)52-35(2,3)4/h6-10,23-24H,1,11-20H2,2-4H3/t23-,24-/m0/s1
InChIKeyXFFCRGMTPNFGOV-ZEQRLZLVSA-N
MW744.19 g/mol
LogP6.43
Rot. Bonds7

About tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 153427965) has the molecular formula C36H38ClF4N7O4 and a molecular weight of 744.19 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID153427965
Molecular FormulaC36H38ClF4N7O4
Molecular Weight744.19 g/mol
Exact Mass743.26
IUPAC Nametert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/C36H38ClF4N7O4/c1-21(38)32(49)47-14-13-46(17-24(47)16-42-5)31-25-11-12-45(28-8-6-7-22-9-10-26(39)30(37)29(22)28)18-27(25)43-33(44-31)51-19-23-15-36(40,41)20-48(23)34(50)52-35(2,3)4/h6-10,23-24H,1,11-20H2,2-4H3/t23-,24-/m0/s1
InChIKeyXFFCRGMTPNFGOV-ZEQRLZLVSA-N
XLogP6.43
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.19
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 153427965) is tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C(=O)OC(C)(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.
What is the InChIKey of tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is XFFCRGMTPNFGOV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H38ClF4N7O4/c1-21(38)32(49)47-14-13-46(17-24(47)16-42-5)31-25-11-12-45(28-8-6-7-22-9-10-26(39)30(37)29(22)28)18-27(25)43-33(44-31)51-19-23-15-36(40,41)20-48(23)34(50)52-35(2,3)4/h6-10,23-24H,1,11-20H2,2-4H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 744.19 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3R)-4-(2-fluoroprop-2-enoyl)-3-(isocyanomethyl)piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 153427965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).