1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C32H29ClF2N8O2 — CID 122602118

IUPAC1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CN(c4ncccc4F)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C32H29ClF2N8O2/c1-3-25(44)41-9-11-42(12-10-41)30-20-13-22(33)27(26-18(2)6-7-24-21(26)14-37-40-24)28(35)29(20)38-32(39-30)45-17-19-15-43(16-19)31-23(34)5-4-8-36-31/h3-8,13-14,19H,1,9-12,15-17H2,2H3,(H,37,40)
InChIKeyJFOYSRRDBRNIDT-UHFFFAOYSA-N
MW631.09 g/mol
LogP5.16
Rot. Bonds7

About 1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122602118) has the molecular formula C32H29ClF2N8O2 and a molecular weight of 631.09 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122602118
Molecular FormulaC32H29ClF2N8O2
Molecular Weight631.09 g/mol
Exact Mass630.21
IUPAC Name1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CN(c4ncccc4F)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C32H29ClF2N8O2/c1-3-25(44)41-9-11-42(12-10-41)30-20-13-22(33)27(26-18(2)6-7-24-21(26)14-37-40-24)28(35)29(20)38-32(39-30)45-17-19-15-43(16-19)31-23(34)5-4-8-36-31/h3-8,13-14,19H,1,9-12,15-17H2,2H3,(H,37,40)
InChIKeyJFOYSRRDBRNIDT-UHFFFAOYSA-N
XLogP5.16
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.09
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122602118) is 1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CN(c4ncccc4F)C3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JFOYSRRDBRNIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF2N8O2/c1-3-25(44)41-9-11-42(12-10-41)30-20-13-22(33)27(26-18(2)6-7-24-21(26)14-37-40-24)28(35)29(20)38-32(39-30)45-17-19-15-43(16-19)31-23(34)5-4-8-36-31/h3-8,13-14,19H,1,9-12,15-17H2,2H3,(H,37,40).
What are the key properties of 1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 631.09 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-2-[[1-(3-fluoro-2-pyridinyl)azetidin-3-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122602118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).