(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C53H56F3N9O6S — CID 172879419

About (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 172879419) has the molecular formula C53H56F3N9O6S and a molecular weight of 1004.15 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 172879419
• Molecular Formula: C53H56F3N9O6S
• Molecular Weight: 1004.15 g/mol
• Exact Mass: 1003.40
• IUPAC Name: (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCn3cc(-c4cnc(N)c(Oc5ccc6c(c5)CCN6C(=O)Cc5cccc(C(F)(F)F)c5)c4)cn3)c2)cs1)C1CCCCC1
• InChI: InChI=1S/C53H56F3N9O6S/c1-32(58-2)50(68)62-47(34-10-4-3-5-11-34)52(69)65-19-8-15-44(65)51-61-42(31-72-51)48(67)36-12-7-14-40(26-36)70-22-21-63-30-38(29-60-63)37-27-45(49(57)59-28-37)71-41-16-17-43-35(25-41)18-20-64(43)46(66)24-33-9-6-13-39(23-33)53(54,55)56/h6-7,9,12-14,16-17,23,25-32,34,44,47,58H,3-5,8,10-11,15,18-22,24H2,1-2H3,(H2,57,59)(H,62,68)/t32-,44-,47-/m0/s1
• InChIKey: CKYJIZRVBNAYHE-XMJDTZRXSA-N
• XLogP: 8.57
• TPSA: 186.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.15
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 172879419) is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCn3cc(-c4cnc(N)c(Oc5ccc6c(c5)CCN6C(=O)Cc5cccc(C(F)(F)F)c5)c4)cn3)c2)cs1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is CKYJIZRVBNAYHE-XMJDTZRXSA-N. The full InChI is InChI=1S/C53H56F3N9O6S/c1-32(58-2)50(68)62-47(34-10-4-3-5-11-34)52(69)65-19-8-15-44(65)51-61-42(31-72-51)48(67)36-12-7-14-40(26-36)70-22-21-63-30-38(29-60-63)37-27-45(49(57)59-28-37)71-41-16-17-43-35(25-41)18-20-64(43)46(66)24-33-9-6-13-39(23-33)53(54,55)56/h6-7,9,12-14,16-17,23,25-32,34,44,47,58H,3-5,8,10-11,15,18-22,24H2,1-2H3,(H2,57,59)(H,62,68)/t32-,44-,47-/m0/s1.

What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1004.15 g/mol, XLogP of 8.57, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[4-[6-amino-5-[[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]pyrazol-1-yl]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 172879419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).