(2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C61H63F3N12O6 — CID 170954630

IUPAC(2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4c(F)cncc4F)cc3)C(C)C)nn2)cc1
InChIInChI=1S/C61H63F3N12O6/c1-31(2)56(60(79)75-28-41(77)20-51(75)59(78)68-33(4)35-9-13-38(14-10-35)53-47(63)25-65-26-48(53)64)76-29-50(72-73-76)37-7-5-34(6-8-37)30-81-57-54(52-32(3)46(62)22-49-45(52)24-67-71-49)43(36-11-12-36)21-44-55(57)69-61(82-42-15-17-80-18-16-42)70-58(44)74-27-39-19-40(74)23-66-39/h5-10,13-14,21-22,24-26,29,31,33,36,39-42,51,56,66,77H,11-12,15-20,23,27-28,30H2,1-4H3,(H,67,71)(H,68,78)/t33-,39-,40-,41+,51-,56-/m0/s1
InChIKeyITRQKZSEVHANNK-UTPYDIPGSA-N
MW1117.25 g/mol
LogP8.82
Rot. Bonds16

About (2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 170954630) has the molecular formula C61H63F3N12O6 and a molecular weight of 1117.25 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID170954630
Molecular FormulaC61H63F3N12O6
Molecular Weight1117.25 g/mol
Exact Mass1116.49
IUPAC Name(2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4c(F)cncc4F)cc3)C(C)C)nn2)cc1
InChIInChI=1S/C61H63F3N12O6/c1-31(2)56(60(79)75-28-41(77)20-51(75)59(78)68-33(4)35-9-13-38(14-10-35)53-47(63)25-65-26-48(53)64)76-29-50(72-73-76)37-7-5-34(6-8-37)30-81-57-54(52-32(3)46(62)22-49-45(52)24-67-71-49)43(36-11-12-36)21-44-55(57)69-61(82-42-15-17-80-18-16-42)70-58(44)74-27-39-19-40(74)23-66-39/h5-10,13-14,21-22,24-26,29,31,33,36,39-42,51,56,66,77H,11-12,15-20,23,27-28,30H2,1-4H3,(H,67,71)(H,68,78)/t33-,39-,40-,41+,51-,56-/m0/s1
InChIKeyITRQKZSEVHANNK-UTPYDIPGSA-N
XLogP8.82
TPSA210.66 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.25
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(1H-pyrazol-4-yl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127048246
Setidegrasib
CID 164875418
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-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]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 171604330
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-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 170954630) is (2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)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(-c2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4c(F)cncc4F)cc3)C(C)C)nn2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is ITRQKZSEVHANNK-UTPYDIPGSA-N. The full InChI is InChI=1S/C61H63F3N12O6/c1-31(2)56(60(79)75-28-41(77)20-51(75)59(78)68-33(4)35-9-13-38(14-10-35)53-47(63)25-65-26-48(53)64)76-29-50(72-73-76)37-7-5-34(6-8-37)30-81-57-54(52-32(3)46(62)22-49-45(52)24-67-71-49)43(36-11-12-36)21-44-55(57)69-61(82-42-15-17-80-18-16-42)70-58(44)74-27-39-19-40(74)23-66-39/h5-10,13-14,21-22,24-26,29,31,33,36,39-42,51,56,66,77H,11-12,15-20,23,27-28,30H2,1-4H3,(H,67,71)(H,68,78)/t33-,39-,40-,41+,51-,56-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1117.25 g/mol, XLogP of 8.82, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[4-[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]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(3,5-difluoro-4-pyridinyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 170954630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).