(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

C34H42ClF3N8O2 — CID 140851615

IUPAC(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)/C=C/CN1CCCC1
InChIInChI=1S/C34H42ClF3N8O2/c1-39-20-25-21-45(18-19-46(25)30(47)11-7-16-43-14-3-4-15-43)32-26-12-17-44(29-10-5-9-27(35)31(29)34(36,37)38)22-28(26)40-33(41-32)48-23-24-8-6-13-42(24)2/h5,7,9-11,24-25H,3-4,6,8,12-23H2,2H3/b11-7+/t24-,25-/m0/s1
InChIKeyNMJRMARYBMGDQJ-UPCVMGISSA-N
MW687.21 g/mol
LogP4.77
Rot. Bonds9

About (E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one

(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 140851615) has the molecular formula C34H42ClF3N8O2 and a molecular weight of 687.21 g/mol. Its IUPAC name is (E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID140851615
Molecular FormulaC34H42ClF3N8O2
Molecular Weight687.21 g/mol
Exact Mass686.31
IUPAC Name(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)/C=C/CN1CCCC1
InChIInChI=1S/C34H42ClF3N8O2/c1-39-20-25-21-45(18-19-46(25)30(47)11-7-16-43-14-3-4-15-43)32-26-12-17-44(29-10-5-9-27(35)31(29)34(36,37)38)22-28(26)40-33(41-32)48-23-24-8-6-13-42(24)2/h5,7,9-11,24-25H,3-4,6,8,12-23H2,2H3/b11-7+/t24-,25-/m0/s1
InChIKeyNMJRMARYBMGDQJ-UPCVMGISSA-N
XLogP4.77
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.21
LogP ≤ 54.77
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one (CID 140851615) is (E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)/C=C/CN1CCCC1.
What is the InChIKey of (E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is NMJRMARYBMGDQJ-UPCVMGISSA-N. The full InChI is InChI=1S/C34H42ClF3N8O2/c1-39-20-25-21-45(18-19-46(25)30(47)11-7-16-43-14-3-4-15-43)32-26-12-17-44(29-10-5-9-27(35)31(29)34(36,37)38)22-28(26)40-33(41-32)48-23-24-8-6-13-42(24)2/h5,7,9-11,24-25H,3-4,6,8,12-23H2,2H3/b11-7+/t24-,25-/m0/s1.
What are the key properties of (E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one?
(E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 687.21 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 140851615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).