(2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C61H64F3N9O7 — CID 170955378

IUPAC(2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cccc(F)c3F)cc2)C(C)C)cc1
InChIInChI=1S/C61H64F3N9O7/c1-31(2)54(60(77)73-29-41(74)23-50(73)59(76)67-33(4)35-12-14-36(15-13-35)43-6-5-7-47(62)53(43)64)68-58(75)38-10-8-34(9-11-38)30-79-56-52(51-32(3)48(63)25-49-46(51)27-66-71-49)44(37-16-17-37)24-45-55(56)69-61(80-42-18-20-78-21-19-42)70-57(45)72-28-39-22-40(72)26-65-39/h5-15,24-25,27,31,33,37,39-42,50,54,65,74H,16-23,26,28-30H2,1-4H3,(H,66,71)(H,67,76)(H,68,75)/t33-,39-,40-,41+,50-,54-/m0/s1
InChIKeyJBUURTULEMXKPL-ZJUJVCLTSA-N
MW1092.23 g/mol
LogP8.72
Rot. Bonds16

About (2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170955378) has the molecular formula C61H64F3N9O7 and a molecular weight of 1092.23 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID170955378
Molecular FormulaC61H64F3N9O7
Molecular Weight1092.23 g/mol
Exact Mass1091.49
IUPAC Name(2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cccc(F)c3F)cc2)C(C)C)cc1
InChIInChI=1S/C61H64F3N9O7/c1-31(2)54(60(77)73-29-41(74)23-50(73)59(76)67-33(4)35-12-14-36(15-13-35)43-6-5-7-47(62)53(43)64)68-58(75)38-10-8-34(9-11-38)30-79-56-52(51-32(3)48(63)25-49-46(51)27-66-71-49)44(37-16-17-37)24-45-55(56)69-61(80-42-18-20-78-21-19-42)70-57(45)72-28-39-22-40(72)26-65-39/h5-15,24-25,27,31,33,37,39-42,50,54,65,74H,16-23,26,28-30H2,1-4H3,(H,66,71)(H,67,76)(H,68,75)/t33-,39-,40-,41+,50-,54-/m0/s1
InChIKeyJBUURTULEMXKPL-ZJUJVCLTSA-N
XLogP8.72
TPSA196.16 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.23
LogP ≤ 58.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide 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-(7-(6-Cyclopropyl-2-((1-(3-methoxypropyl)piperidin-4-yl)oxy)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl)-2,7-diazaspiro[3.5]nonan-2-yl)prop-2-en-1-one
CID 139508269
Setidegrasib
CID 164875418
Asp2453
CID 162679534
6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazoline
CID 176514202
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-2-hydroxy-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177653308
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177655626
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
US20240150366, Example 7
CID 164875468
US20240150366, Example 15
CID 164875474
US20240150366, Example 18
CID 164875476

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170955378) is (2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3cccc(F)c3F)cc2)C(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is JBUURTULEMXKPL-ZJUJVCLTSA-N. The full InChI is InChI=1S/C61H64F3N9O7/c1-31(2)54(60(77)73-29-41(74)23-50(73)59(76)67-33(4)35-12-14-36(15-13-35)43-6-5-7-47(62)53(43)64)68-58(75)38-10-8-34(9-11-38)30-79-56-52(51-32(3)48(63)25-49-46(51)27-66-71-49)44(37-16-17-37)24-45-55(56)69-61(80-42-18-20-78-21-19-42)70-57(45)72-28-39-22-40(72)26-65-39/h5-15,24-25,27,31,33,37,39-42,50,54,65,74H,16-23,26,28-30H2,1-4H3,(H,66,71)(H,67,76)(H,68,75)/t33-,39-,40-,41+,50-,54-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1092.23 g/mol, XLogP of 8.72, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]amino]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170955378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).