(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C60H70FN13O7 — CID 169180017

IUPAC(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N(C)[C@H]6CCNC6)nc(OC[C@H](C)OC)nc45)cc3)nn2)cc1
InChIInChI=1S/C60H70FN13O7/c1-8-73-50(20-22-64-73)40-17-15-39(16-18-40)49(30-75)65-58(77)51-23-42(76)28-72(51)59(78)55(33(2)3)74-29-48(69-70-74)38-11-9-36(10-12-38)32-80-56-53(52-35(5)46(61)25-47-45(52)27-63-68-47)43(37-13-14-37)24-44-54(56)66-60(81-31-34(4)79-7)67-57(44)71(6)41-19-21-62-26-41/h9-12,15-18,20,22,24-25,27,29,33-34,37,41-42,49,51,55,62,75-76H,8,13-14,19,21,23,26,28,30-32H2,1-7H3,(H,63,68)(H,65,77)/t34-,41-,42+,49-,51-,55-/m0/s1
InChIKeyGSSHNEIRKDIHLQ-UJDFYZODSA-N
MW1104.30 g/mol
LogP7.44
Rot. Bonds21

About (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 169180017) has the molecular formula C60H70FN13O7 and a molecular weight of 1104.30 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID169180017
Molecular FormulaC60H70FN13O7
Molecular Weight1104.30 g/mol
Exact Mass1103.55
IUPAC Name(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N(C)[C@H]6CCNC6)nc(OC[C@H](C)OC)nc45)cc3)nn2)cc1
InChIInChI=1S/C60H70FN13O7/c1-8-73-50(20-22-64-73)40-17-15-39(16-18-40)49(30-75)65-58(77)51-23-42(76)28-72(51)59(78)55(33(2)3)74-29-48(69-70-74)38-11-9-36(10-12-38)32-80-56-53(52-35(5)46(61)25-47-45(52)27-63-68-47)43(37-13-14-37)24-44-54(56)66-60(81-31-34(4)79-7)67-57(44)71(6)41-19-21-62-26-41/h9-12,15-18,20,22,24-25,27,29,33-34,37,41-42,49,51,55,62,75-76H,8,13-14,19,21,23,26,28,30-32H2,1-7H3,(H,63,68)(H,65,77)/t34-,41-,42+,49-,51-,55-/m0/s1
InChIKeyGSSHNEIRKDIHLQ-UJDFYZODSA-N
XLogP7.44
TPSA235.82 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.30
LogP ≤ 57.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 169180017) is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is CCn1nccc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N(C)[C@H]6CCNC6)nc(OC[C@H](C)OC)nc45)cc3)nn2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is GSSHNEIRKDIHLQ-UJDFYZODSA-N. The full InChI is InChI=1S/C60H70FN13O7/c1-8-73-50(20-22-64-73)40-17-15-39(16-18-40)49(30-75)65-58(77)51-23-42(76)28-72(51)59(78)55(33(2)3)74-29-48(69-70-74)38-11-9-36(10-12-38)32-80-56-53(52-35(5)46(61)25-47-45(52)27-63-68-47)43(37-13-14-37)24-44-54(56)66-60(81-31-34(4)79-7)67-57(44)71(6)41-19-21-62-26-41/h9-12,15-18,20,22,24-25,27,29,33-34,37,41-42,49,51,55,62,75-76H,8,13-14,19,21,23,26,28,30-32H2,1-7H3,(H,63,68)(H,65,77)/t34-,41-,42+,49-,51-,55-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1104.30 g/mol, XLogP of 7.44, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[methyl-[(3S)-pyrrolidin-3-yl]amino]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-ethylpyrazol-3-yl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 169180017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).