1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C33H36ClF2N7O3 — CID 156640266

IUPAC1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-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(OC4CC(F)(F)C4)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C33H36ClF2N7O3/c1-4-26(44)42-10-12-43(13-11-42)31-22-14-24(34)28(27-19(2)7-8-25-23(27)17-37-40-25)30(46-21-15-33(35,36)16-21)29(22)38-32(39-31)45-18-20-6-5-9-41(20)3/h4,7-8,14,17,20-21H,1,5-6,9-13,15-16,18H2,2-3H3,(H,37,40)/t20-/m0/s1
InChIKeyUBKAYBNEKMTHRW-FQEVSTJZSA-N
MW652.15 g/mol
LogP5.62
Rot. Bonds8

About 1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 156640266) has the molecular formula C33H36ClF2N7O3 and a molecular weight of 652.15 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID156640266
Molecular FormulaC33H36ClF2N7O3
Molecular Weight652.15 g/mol
Exact Mass651.25
IUPAC Name1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-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(OC4CC(F)(F)C4)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C33H36ClF2N7O3/c1-4-26(44)42-10-12-43(13-11-42)31-22-14-24(34)28(27-19(2)7-8-25-23(27)17-37-40-25)30(46-21-15-33(35,36)16-21)29(22)38-32(39-31)45-18-20-6-5-9-41(20)3/h4,7-8,14,17,20-21H,1,5-6,9-13,15-16,18H2,2-3H3,(H,37,40)/t20-/m0/s1
InChIKeyUBKAYBNEKMTHRW-FQEVSTJZSA-N
XLogP5.62
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.15
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 156640266) is 1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-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-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-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(OC4CC(F)(F)C4)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UBKAYBNEKMTHRW-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H36ClF2N7O3/c1-4-26(44)42-10-12-43(13-11-42)31-22-14-24(34)28(27-19(2)7-8-25-23(27)17-37-40-25)30(46-21-15-33(35,36)16-21)29(22)38-32(39-31)45-18-20-6-5-9-41(20)3/h4,7-8,14,17,20-21H,1,5-6,9-13,15-16,18H2,2-3H3,(H,37,40)/t20-/m0/s1.
What are the key properties of 1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 652.15 g/mol, XLogP of 5.62, 8 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-(3,3-difluorocyclobutyl)oxy-7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156640266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).