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

C30H37F3N8O2 — CID 138611456

IUPAC(E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-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
InChIInChI=1S/C30H37F3N8O2/c1-19-13-24-23(15-34-37-24)27(20(19)2)41-8-6-22-25(16-41)35-29(43-17-21-14-30(32,33)18-38(21)3)36-28(22)40-11-9-39(10-12-40)26(42)5-4-7-31/h4-5,13,15,21H,6-12,14,16-18H2,1-3H3,(H,34,37)/b5-4+/t21-/m0/s1
InChIKeyNXYWHBLXRVSSON-FNEOHHHZSA-N
MW598.67 g/mol
LogP3.42
Rot. Bonds7

About (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-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-(5,6-dimethyl-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 138611456) has the molecular formula C30H37F3N8O2 and a molecular weight of 598.67 g/mol. Its IUPAC name is (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-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-(5,6-dimethyl-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 CID138611456
Molecular FormulaC30H37F3N8O2
Molecular Weight598.67 g/mol
Exact Mass598.30
IUPAC Name(E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-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
InChIInChI=1S/C30H37F3N8O2/c1-19-13-24-23(15-34-37-24)27(20(19)2)41-8-6-22-25(16-41)35-29(43-17-21-14-30(32,33)18-38(21)3)36-28(22)40-11-9-39(10-12-40)26(42)5-4-7-31/h4-5,13,15,21H,6-12,14,16-18H2,1-3H3,(H,34,37)/b5-4+/t21-/m0/s1
InChIKeyNXYWHBLXRVSSON-FNEOHHHZSA-N
XLogP3.42
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.67
LogP ≤ 53.42
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-(5,6-dimethyl-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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-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-(5,6-dimethyl-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 138611456) is (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-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-(5,6-dimethyl-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-(5,6-dimethyl-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.
What is the InChIKey of (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-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 NXYWHBLXRVSSON-FNEOHHHZSA-N. The full InChI is InChI=1S/C30H37F3N8O2/c1-19-13-24-23(15-34-37-24)27(20(19)2)41-8-6-22-25(16-41)35-29(43-17-21-14-30(32,33)18-38(21)3)36-28(22)40-11-9-39(10-12-40)26(42)5-4-7-31/h4-5,13,15,21H,6-12,14,16-18H2,1-3H3,(H,34,37)/b5-4+/t21-/m0/s1.
What are the key properties of (E)-1-[4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-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-(5,6-dimethyl-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 598.67 g/mol, XLogP of 3.42, 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-(5,6-dimethyl-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 138611456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).