1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H29ClFN7O3 — CID 139345898

IUPAC1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)cccc23)CC1
InChIInChI=1S/C28H29ClFN7O3/c1-3-23(38)36-10-12-37(13-11-36)27-18-7-4-8-22(40-26-19-15-31-34-21(19)14-20(30)24(26)29)25(18)32-28(33-27)39-16-17-6-5-9-35(17)2/h3-4,7-8,14-15,17H,1,5-6,9-13,16H2,2H3,(H,31,34)/t17-/m0/s1
InChIKeyBUWUJVFTFNLZSR-KRWDZBQOSA-N
MW566.04 g/mol
LogP4.40
Rot. Bonds7

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345898) has the molecular formula C28H29ClFN7O3 and a molecular weight of 566.04 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139345898
Molecular FormulaC28H29ClFN7O3
Molecular Weight566.04 g/mol
Exact Mass565.20
IUPAC Name1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)cccc23)CC1
InChIInChI=1S/C28H29ClFN7O3/c1-3-23(38)36-10-12-37(13-11-36)27-18-7-4-8-22(40-26-19-15-31-34-21(19)14-20(30)24(26)29)25(18)32-28(33-27)39-16-17-6-5-9-35(17)2/h3-4,7-8,14-15,17H,1,5-6,9-13,16H2,2H3,(H,31,34)/t17-/m0/s1
InChIKeyBUWUJVFTFNLZSR-KRWDZBQOSA-N
XLogP4.40
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.04
LogP ≤ 54.40
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-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345898) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)cccc23)CC1.
What is the InChIKey of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BUWUJVFTFNLZSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H29ClFN7O3/c1-3-23(38)36-10-12-37(13-11-36)27-18-7-4-8-22(40-26-19-15-31-34-21(19)14-20(30)24(26)29)25(18)32-28(33-27)39-16-17-6-5-9-35(17)2/h3-4,7-8,14-15,17H,1,5-6,9-13,16H2,2H3,(H,31,34)/t17-/m0/s1.
What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 566.04 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).