(3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid

C40H38F2N8O4 — CID 167185824

IUPAC(3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cnc3o2)cccc1-c1cccc2c1CCN2c1nc(C(F)F)nc2cc(CN3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C40H38F2N8O4/c1-22-27(4-2-5-28(22)38-46-32-15-24(17-44-39(32)54-38)18-48-11-8-25(20-48)40(52)53)29-6-3-7-33-30(29)10-13-50(33)37-34-31(45-36(47-37)35(41)42)14-23(16-43-34)19-49-12-9-26(51)21-49/h2-7,14-17,25-26,35,51H,8-13,18-21H2,1H3,(H,52,53)/t25-,26-/m1/s1
InChIKeyCKKMJTKWKWGRIB-CLJLJLNGSA-N
MW732.79 g/mol
LogP6.31
Rot. Bonds9

About (3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 167185824) has the molecular formula C40H38F2N8O4 and a molecular weight of 732.79 g/mol. Its IUPAC name is (3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID167185824
Molecular FormulaC40H38F2N8O4
Molecular Weight732.79 g/mol
Exact Mass732.30
IUPAC Name(3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cnc3o2)cccc1-c1cccc2c1CCN2c1nc(C(F)F)nc2cc(CN3CC[C@@H](O)C3)cnc12
InChIInChI=1S/C40H38F2N8O4/c1-22-27(4-2-5-28(22)38-46-32-15-24(17-44-39(32)54-38)18-48-11-8-25(20-48)40(52)53)29-6-3-7-33-30(29)10-13-50(33)37-34-31(45-36(47-37)35(41)42)14-23(16-43-34)19-49-12-9-26(51)21-49/h2-7,14-17,25-26,35,51H,8-13,18-21H2,1H3,(H,52,53)/t25-,26-/m1/s1
InChIKeyCKKMJTKWKWGRIB-CLJLJLNGSA-N
XLogP6.31
TPSA144.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid (CID 167185824) is (3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cnc3o2)cccc1-c1cccc2c1CCN2c1nc(C(F)F)nc2cc(CN3CC[C@@H](O)C3)cnc12.
What is the InChIKey of (3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CKKMJTKWKWGRIB-CLJLJLNGSA-N. The full InChI is InChI=1S/C40H38F2N8O4/c1-22-27(4-2-5-28(22)38-46-32-15-24(17-44-39(32)54-38)18-48-11-8-25(20-48)40(52)53)29-6-3-7-33-30(29)10-13-50(33)37-34-31(45-36(47-37)35(41)42)14-23(16-43-34)19-49-12-9-26(51)21-49/h2-7,14-17,25-26,35,51H,8-13,18-21H2,1H3,(H,52,53)/t25-,26-/m1/s1.
What are the key properties of (3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 732.79 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[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]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167185824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).