(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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C61H64F3N9O8 — CID 170955148

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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-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](CO)c2ccc(-c3c(F)cccc3F)cc2)C(C)C)cc1
InChIInChI=1S/C61H64F3N9O8/c1-31(2)54(60(78)73-28-40(75)22-50(73)59(77)67-49(29-74)35-13-15-36(16-14-35)52-45(62)5-4-6-46(52)63)68-58(76)37-9-7-33(8-10-37)30-80-56-53(51-32(3)47(64)24-48-44(51)26-66-71-48)42(34-11-12-34)23-43-55(56)69-61(81-41-17-19-79-20-18-41)70-57(43)72-27-38-21-39(72)25-65-38/h4-10,13-16,23-24,26,31,34,38-41,49-50,54,65,74-75H,11-12,17-22,25,27-30H2,1-3H3,(H,66,71)(H,67,77)(H,68,76)/t38-,39-,40+,49-,50-,54-/m0/s1
InChIKeyIQNIEBSNHJQHLW-BSXLUMKOSA-N
MW1108.23 g/mol
LogP7.70
Rot. Bonds17

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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170955148) has the molecular formula C61H64F3N9O8 and a molecular weight of 1108.23 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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID170955148
Molecular FormulaC61H64F3N9O8
Molecular Weight1108.23 g/mol
Exact Mass1107.48
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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-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](CO)c2ccc(-c3c(F)cccc3F)cc2)C(C)C)cc1
InChIInChI=1S/C61H64F3N9O8/c1-31(2)54(60(78)73-28-40(75)22-50(73)59(77)67-49(29-74)35-13-15-36(16-14-35)52-45(62)5-4-6-46(52)63)68-58(76)37-9-7-33(8-10-37)30-80-56-53(51-32(3)47(64)24-48-44(51)26-66-71-48)42(34-11-12-34)23-43-55(56)69-61(81-41-17-19-79-20-18-41)70-57(43)72-27-38-21-39(72)25-65-38/h4-10,13-16,23-24,26,31,34,38-41,49-50,54,65,74-75H,11-12,17-22,25,27-30H2,1-3H3,(H,66,71)(H,67,77)(H,68,76)/t38-,39-,40+,49-,50-,54-/m0/s1
InChIKeyIQNIEBSNHJQHLW-BSXLUMKOSA-N
XLogP7.70
TPSA216.39 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001108.23
LogP ≤ 57.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-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
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
US20240150366, Example 13
CID 164875478

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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170955148) 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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-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](CO)c2ccc(-c3c(F)cccc3F)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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is IQNIEBSNHJQHLW-BSXLUMKOSA-N. The full InChI is InChI=1S/C61H64F3N9O8/c1-31(2)54(60(78)73-28-40(75)22-50(73)59(77)67-49(29-74)35-13-15-36(16-14-35)52-45(62)5-4-6-46(52)63)68-58(76)37-9-7-33(8-10-37)30-80-56-53(51-32(3)47(64)24-48-44(51)26-66-71-48)42(34-11-12-34)23-43-55(56)69-61(81-41-17-19-79-20-18-41)70-57(43)72-27-38-21-39(72)25-65-38/h4-10,13-16,23-24,26,31,34,38-41,49-50,54,65,74-75H,11-12,17-22,25,27-30H2,1-3H3,(H,66,71)(H,67,77)(H,68,76)/t38-,39-,40+,49-,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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1108.23 g/mol, XLogP of 7.70, 17 rotatable bonds, 6 hydrogen bond donors, and 13 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-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170955148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).