(E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one

C30H34F6N8O2 — CID 138637918

IUPAC(E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
SMILESCc1cc2[nH]ncc2c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCN(C(=O)/C=C/CF)CC3)C2)c1C(F)(F)F
InChIInChI=1S/C30H34F6N8O2/c1-18-12-22-21(14-37-40-22)26(25(18)30(34,35)36)44-7-5-20-23(15-44)38-28(46-16-19-13-29(32,33)17-41(19)2)39-27(20)43-10-8-42(9-11-43)24(45)4-3-6-31/h3-4,12,14,19H,5-11,13,15-17H2,1-2H3,(H,37,40)/b4-3+/t19-/m0/s1
InChIKeyDTIHCTNSAMCEAQ-RTLBZRNLSA-N
MW652.64 g/mol
LogP4.14
Rot. Bonds7

About (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one

(E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one (PubChem CID 138637918) has the molecular formula C30H34F6N8O2 and a molecular weight of 652.64 g/mol. Its IUPAC name is (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
PubChem CID138637918
Molecular FormulaC30H34F6N8O2
Molecular Weight652.64 g/mol
Exact Mass652.27
IUPAC Name(E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
SMILESCc1cc2[nH]ncc2c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCN(C(=O)/C=C/CF)CC3)C2)c1C(F)(F)F
InChIInChI=1S/C30H34F6N8O2/c1-18-12-22-21(14-37-40-22)26(25(18)30(34,35)36)44-7-5-20-23(15-44)38-28(46-16-19-13-29(32,33)17-41(19)2)39-27(20)43-10-8-42(9-11-43)24(45)4-3-6-31/h3-4,12,14,19H,5-11,13,15-17H2,1-2H3,(H,37,40)/b4-3+/t19-/m0/s1
InChIKeyDTIHCTNSAMCEAQ-RTLBZRNLSA-N
XLogP4.14
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.64
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one 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 (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
The IUPAC name of (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one (CID 138637918) is (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
The canonical SMILES for (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one is Cc1cc2[nH]ncc2c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCN(C(=O)/C=C/CF)CC3)C2)c1C(F)(F)F.
What is the InChIKey of (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
The InChIKey is DTIHCTNSAMCEAQ-RTLBZRNLSA-N. The full InChI is InChI=1S/C30H34F6N8O2/c1-18-12-22-21(14-37-40-22)26(25(18)30(34,35)36)44-7-5-20-23(15-44)38-28(46-16-19-13-29(32,33)17-41(19)2)39-27(20)43-10-8-42(9-11-43)24(45)4-3-6-31/h3-4,12,14,19H,5-11,13,15-17H2,1-2H3,(H,37,40)/b4-3+/t19-/m0/s1.
What are the key properties of (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one?
(E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one has a molecular weight of 652.64 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 138637918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).