2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H34ClFN8O3 — CID 171582353

IUPAC2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4c(c23)OCC4)C[C@@H]1CC#N
InChIInChI=1S/C33H34ClFN8O3/c1-18-13-25-24(15-37-40-25)27(29(18)34)23-14-26-28(30-22(23)7-12-45-30)31(39-33(38-26)46-17-21-5-4-9-41(21)3)42-10-11-43(32(44)19(2)35)20(16-42)6-8-36/h13-15,20-21H,2,4-7,9-12,16-17H2,1,3H3,(H,37,40)/t20-,21-/m0/s1
InChIKeyBFHWBHRUFXRXEH-SFTDATJTSA-N
MW645.14 g/mol
LogP4.96
Rot. Bonds7

About 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582353) has the molecular formula C33H34ClFN8O3 and a molecular weight of 645.14 g/mol. Its IUPAC name is 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID171582353
Molecular FormulaC33H34ClFN8O3
Molecular Weight645.14 g/mol
Exact Mass644.24
IUPAC Name2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4c(c23)OCC4)C[C@@H]1CC#N
InChIInChI=1S/C33H34ClFN8O3/c1-18-13-25-24(15-37-40-25)27(29(18)34)23-14-26-28(30-22(23)7-12-45-30)31(39-33(38-26)46-17-21-5-4-9-41(21)3)42-10-11-43(32(44)19(2)35)20(16-42)6-8-36/h13-15,20-21H,2,4-7,9-12,16-17H2,1,3H3,(H,37,40)/t20-,21-/m0/s1
InChIKeyBFHWBHRUFXRXEH-SFTDATJTSA-N
XLogP4.96
TPSA123.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.14
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582353) is 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4c(Cl)c(C)cc5[nH]ncc45)c4c(c23)OCC4)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is BFHWBHRUFXRXEH-SFTDATJTSA-N. The full InChI is InChI=1S/C33H34ClFN8O3/c1-18-13-25-24(15-37-40-25)27(29(18)34)23-14-26-28(30-22(23)7-12-45-30)31(39-33(38-26)46-17-21-5-4-9-41(21)3)42-10-11-43(32(44)19(2)35)20(16-42)6-8-36/h13-15,20-21H,2,4-7,9-12,16-17H2,1,3H3,(H,37,40)/t20-,21-/m0/s1.
What are the key properties of 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 645.14 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).