(3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid

C42H37ClF2N8O4 — CID 166036731

About (3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 166036731) has the molecular formula C42H37ClF2N8O4 and a molecular weight of 791.26 g/mol. Its IUPAC name is (3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
• PubChem CID: 166036731
• Molecular Formula: C42H37ClF2N8O4
• Molecular Weight: 791.26 g/mol
• Exact Mass: 790.26
• IUPAC Name: (3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(C#N)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1Cl
• InChI: InChI=1S/C42H37ClF2N8O4/c1-21-25(4-3-7-31(21)48-39-36-32(49-40(51-39)38(44)45)14-22(17-47-36)18-52-12-11-24(54)20-52)27-5-2-6-28(35(27)43)41-50-33-15-29-26(30(16-46)37(33)57-41)8-9-34(29)53-13-10-23(19-53)42(55)56/h2-7,14-15,17,23-24,34,38,54H,8-13,18-20H2,1H3,(H,55,56)(H,48,49,51)/t23-,24-,34-/m1/s1
• InChIKey: UZIVOBRAQRDVLZ-ZLEIESQFSA-N
• XLogP: 7.98
• TPSA: 164.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.26
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid (CID 166036731) is (3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is Cc1c(Nc2nc(C(F)F)nc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(C#N)c3o2)CC[C@H]4N2CC[C@@H](C(=O)O)C2)c1Cl.

What is the InChIKey of (3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?

The InChIKey is UZIVOBRAQRDVLZ-ZLEIESQFSA-N. The full InChI is InChI=1S/C42H37ClF2N8O4/c1-21-25(4-3-7-31(21)48-39-36-32(49-40(51-39)38(44)45)14-22(17-47-36)18-52-12-11-24(54)20-52)27-5-2-6-28(35(27)43)41-50-33-15-29-26(30(16-46)37(33)57-41)8-9-34(29)53-13-10-23(19-53)42(55)56/h2-7,14-15,17,23-24,34,38,54H,8-13,18-20H2,1H3,(H,55,56)(H,48,49,51)/t23-,24-,34-/m1/s1.

What are the key properties of (3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid?

(3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 791.26 g/mol, XLogP of 7.98, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(5R)-2-[2-chloro-3-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166036731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).