(3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C42H38F2N8O4 — CID 167185661

IUPAC(3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc2c1CCN2c1nc(C(F)F)nc2cc(CN3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C42H38F2N8O4/c1-23-29(4-2-5-30(23)41-48-34-15-24(14-27(17-45)37(34)56-41)19-50-11-8-26(21-50)42(54)55)31-6-3-7-35-32(31)10-13-52(35)40-36-33(47-39(49-40)38(43)44)16-25(18-46-36)20-51-12-9-28(53)22-51/h2-7,14-16,18,26,28,38,53H,8-13,19-22H2,1H3,(H,54,55)/t26-,28-/m1/s1
InChIKeyNAHQIYYGHVTZHG-IXCJQBJRSA-N
MW756.81 g/mol
LogP6.78
Rot. Bonds9

About (3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 167185661) has the molecular formula C42H38F2N8O4 and a molecular weight of 756.81 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID167185661
Molecular FormulaC42H38F2N8O4
Molecular Weight756.81 g/mol
Exact Mass756.30
IUPAC Name(3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc2c1CCN2c1nc(C(F)F)nc2cc(CN3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C42H38F2N8O4/c1-23-29(4-2-5-30(23)41-48-34-15-24(14-27(17-45)37(34)56-41)19-50-11-8-26(21-50)42(54)55)31-6-3-7-35-32(31)10-13-52(35)40-36-33(47-39(49-40)38(43)44)16-25(18-46-36)20-51-12-9-28(53)22-51/h2-7,14-16,18,26,28,38,53H,8-13,19-22H2,1H3,(H,54,55)/t26-,28-/m1/s1
InChIKeyNAHQIYYGHVTZHG-IXCJQBJRSA-N
XLogP6.78
TPSA155.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.81
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 167185661) is (3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc2c1CCN2c1nc(C(F)F)nc2cc(CN3CC[C@@H](O)C3)cnc12.
What is the InChIKey of (3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NAHQIYYGHVTZHG-IXCJQBJRSA-N. The full InChI is InChI=1S/C42H38F2N8O4/c1-23-29(4-2-5-30(23)41-48-34-15-24(14-27(17-45)37(34)56-41)19-50-11-8-26(21-50)42(54)55)31-6-3-7-35-32(31)10-13-52(35)40-36-33(47-39(49-40)38(43)44)16-25(18-46-36)20-51-12-9-28(53)22-51/h2-7,14-16,18,26,28,38,53H,8-13,19-22H2,1H3,(H,54,55)/t26-,28-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 756.81 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[3-[1-[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]-2,3-dihydroindol-4-yl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167185661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).