N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C59H69F4N11O7S — CID 154684300

IUPACN-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)C2CC(N3CCN(CCOc4ncc(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)cnc5C)cc4N4CCOCC4)CC3)C2)CC1
InChIInChI=1S/C59H69F4N11O7S/c1-36-47(32-45(34-65-36)67-54(77)40-6-4-7-43(28-40)59(61,62)63)42-31-50(72-23-25-80-26-24-72)55(66-33-42)81-27-22-70-18-20-71(21-19-70)46-29-41(30-46)57(78)73-16-13-38(14-17-73)51(69-53(76)37(2)64-3)58(79)74-15-5-8-49(74)56-68-48(35-82-56)52(75)39-9-11-44(60)12-10-39/h4,6-7,9-12,28,31-35,37-38,41,46,49,51,64H,5,8,13-27,29-30H2,1-3H3,(H,67,77)(H,69,76)/t37-,41?,46?,49-,51?/m0/s1
InChIKeyRUUULBYBFMHTNY-AWLLMNDSSA-N
MW1152.33 g/mol
LogP6.86
Rot. Bonds18

About N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 154684300) has the molecular formula C59H69F4N11O7S and a molecular weight of 1152.33 g/mol. Its IUPAC name is N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID154684300
Molecular FormulaC59H69F4N11O7S
Molecular Weight1152.33 g/mol
Exact Mass1151.50
IUPAC NameN-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)C2CC(N3CCN(CCOc4ncc(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)cnc5C)cc4N4CCOCC4)CC3)C2)CC1
InChIInChI=1S/C59H69F4N11O7S/c1-36-47(32-45(34-65-36)67-54(77)40-6-4-7-43(28-40)59(61,62)63)42-31-50(72-23-25-80-26-24-72)55(66-33-42)81-27-22-70-18-20-71(21-19-70)46-29-41(30-46)57(78)73-16-13-38(14-17-73)51(69-53(76)37(2)64-3)58(79)74-15-5-8-49(74)56-68-48(35-82-56)52(75)39-9-11-44(60)12-10-39/h4,6-7,9-12,28,31-35,37-38,41,46,49,51,64H,5,8,13-27,29-30H2,1-3H3,(H,67,77)(H,69,76)/t37-,41?,46?,49-,51?/m0/s1
InChIKeyRUUULBYBFMHTNY-AWLLMNDSSA-N
XLogP6.86
TPSA194.77 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001152.33
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 154684300) is N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is CN[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)C2CC(N3CCN(CCOc4ncc(-c5cc(NC(=O)c6cccc(C(F)(F)F)c6)cnc5C)cc4N4CCOCC4)CC3)C2)CC1.
What is the InChIKey of N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RUUULBYBFMHTNY-AWLLMNDSSA-N. The full InChI is InChI=1S/C59H69F4N11O7S/c1-36-47(32-45(34-65-36)67-54(77)40-6-4-7-43(28-40)59(61,62)63)42-31-50(72-23-25-80-26-24-72)55(66-33-42)81-27-22-70-18-20-71(21-19-70)46-29-41(30-46)57(78)73-16-13-38(14-17-73)51(69-53(76)37(2)64-3)58(79)74-15-5-8-49(74)56-68-48(35-82-56)52(75)39-9-11-44(60)12-10-39/h4,6-7,9-12,28,31-35,37-38,41,46,49,51,64H,5,8,13-27,29-30H2,1-3H3,(H,67,77)(H,69,76)/t37-,41?,46?,49-,51?/m0/s1.
What are the key properties of N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1152.33 g/mol, XLogP of 6.86, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[2-[4-[3-[4-[2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxoethyl]piperidine-1-carbonyl]cyclobutyl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154684300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).