(E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one

C32H39ClF5N7O2 — CID 138637835

IUPAC(E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CN4CCC(F)(F)C4)CC3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C32H39ClF5N7O2/c1-41-11-3-5-22(41)20-47-30-39-25-19-45(26-7-2-6-24(33)28(26)32(36,37)38)13-9-23(25)29(40-30)44-17-15-43(16-18-44)27(46)8-4-12-42-14-10-31(34,35)21-42/h2,4,6-8,22H,3,5,9-21H2,1H3/b8-4+/t22-/m0/s1
InChIKeyCMANJDFYPYMWCC-OIHWHRODSA-N
MW684.15 g/mol
LogP4.73
Rot. Bonds8

About (E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one

(E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one (PubChem CID 138637835) has the molecular formula C32H39ClF5N7O2 and a molecular weight of 684.15 g/mol. Its IUPAC name is (E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one
PubChem CID138637835
Molecular FormulaC32H39ClF5N7O2
Molecular Weight684.15 g/mol
Exact Mass683.28
IUPAC Name(E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CN4CCC(F)(F)C4)CC3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C32H39ClF5N7O2/c1-41-11-3-5-22(41)20-47-30-39-25-19-45(26-7-2-6-24(33)28(26)32(36,37)38)13-9-23(25)29(40-30)44-17-15-43(16-18-44)27(46)8-4-12-42-14-10-31(34,35)21-42/h2,4,6-8,22H,3,5,9-21H2,1H3/b8-4+/t22-/m0/s1
InChIKeyCMANJDFYPYMWCC-OIHWHRODSA-N
XLogP4.73
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.15
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one (CID 138637835) is (E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CN4CCC(F)(F)C4)CC3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2.
What is the InChIKey of (E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one?
The InChIKey is CMANJDFYPYMWCC-OIHWHRODSA-N. The full InChI is InChI=1S/C32H39ClF5N7O2/c1-41-11-3-5-22(41)20-47-30-39-25-19-45(26-7-2-6-24(33)28(26)32(36,37)38)13-9-23(25)29(40-30)44-17-15-43(16-18-44)27(46)8-4-12-42-14-10-31(34,35)21-42/h2,4,6-8,22H,3,5,9-21H2,1H3/b8-4+/t22-/m0/s1.
What are the key properties of (E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one?
(E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one has a molecular weight of 684.15 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[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]piperazin-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 138637835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).