1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one

C32H33ClF3N7O2 — CID 142484023

IUPAC1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OC[C@H]3CC(F)(F)CN3C)nc3c(F)c(-c4c(C)ccc5cnn(C)c45)c(Cl)cc23)CC1=C
InChIInChI=1S/C32H33ClF3N7O2/c1-7-24(44)42-13-19(4)43(14-18(42)3)30-22-10-23(33)26(25-17(2)8-9-20-12-37-41(6)29(20)25)27(34)28(22)38-31(39-30)45-15-21-11-32(35,36)16-40(21)5/h7-10,12,19,21H,1,3,11,13-16H2,2,4-6H3/t19-,21+/m0/s1
InChIKeyIRUMDXYHGUVHPD-PZJWPPBQSA-N
MW640.11 g/mol
LogP5.74
Rot. Bonds6

About 1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one

1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one (PubChem CID 142484023) has the molecular formula C32H33ClF3N7O2 and a molecular weight of 640.11 g/mol. Its IUPAC name is 1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one
PubChem CID142484023
Molecular FormulaC32H33ClF3N7O2
Molecular Weight640.11 g/mol
Exact Mass639.23
IUPAC Name1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OC[C@H]3CC(F)(F)CN3C)nc3c(F)c(-c4c(C)ccc5cnn(C)c45)c(Cl)cc23)CC1=C
InChIInChI=1S/C32H33ClF3N7O2/c1-7-24(44)42-13-19(4)43(14-18(42)3)30-22-10-23(33)26(25-17(2)8-9-20-12-37-41(6)29(20)25)27(34)28(22)38-31(39-30)45-15-21-11-32(35,36)16-40(21)5/h7-10,12,19,21H,1,3,11,13-16H2,2,4-6H3/t19-,21+/m0/s1
InChIKeyIRUMDXYHGUVHPD-PZJWPPBQSA-N
XLogP5.74
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.11
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-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

Related Compounds

1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol
CID 142484014
1-[7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 146642232
1-[(2R,5S)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 130202023
tert-butyl (2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 174998589
3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid
CID 146597920
1-[(3R)-4-[6-chloro-2-[[(8S)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-7-(8-methylnaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 171611920
1-[7-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
CID 146642462
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 177366437
1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 167069562
1-[(3S)-4-[6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 171413004
1-[6-chloro-8-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-8-fluoro-2H-isoquinolin-3-one
CID 175432413
1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 130209298

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one (CID 142484023) is 1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OC[C@H]3CC(F)(F)CN3C)nc3c(F)c(-c4c(C)ccc5cnn(C)c45)c(Cl)cc23)CC1=C.
What is the InChIKey of 1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one?
The InChIKey is IRUMDXYHGUVHPD-PZJWPPBQSA-N. The full InChI is InChI=1S/C32H33ClF3N7O2/c1-7-24(44)42-13-19(4)43(14-18(42)3)30-22-10-23(33)26(25-17(2)8-9-20-12-37-41(6)29(20)25)27(34)28(22)38-31(39-30)45-15-21-11-32(35,36)16-40(21)5/h7-10,12,19,21H,1,3,11,13-16H2,2,4-6H3/t19-,21+/m0/s1.
What are the key properties of 1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one?
1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one has a molecular weight of 640.11 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 142484023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).