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(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C37H38F2N6O4 — CID 156788240

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2cnc(N3CCN(C)CC3)nc2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C37H38F2N6O4/c1-22-26(25-19-40-37(41-20-25)44-15-13-43(3)14-16-44)7-4-8-27(22)28-9-5-10-29(23(28)2)34-42-30-17-24(21-45-12-6-11-31(45)35(46)47)32(49-36(38)39)18-33(30)48-34/h4-5,7-10,17-20,31,36H,6,11-16,21H2,1-3H3,(H,46,47)/t31-/m0/s1
InChIKeyYBTTWXRLMXHLDT-HKBQPEDESA-N
MW668.75 g/mol
LogP6.64
Rot. Bonds9

About (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 156788240) has the molecular formula C37H38F2N6O4 and a molecular weight of 668.75 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID156788240
Molecular FormulaC37H38F2N6O4
Molecular Weight668.75 g/mol
Exact Mass668.29
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2cnc(N3CCN(C)CC3)nc2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C37H38F2N6O4/c1-22-26(25-19-40-37(41-20-25)44-15-13-43(3)14-16-44)7-4-8-27(22)28-9-5-10-29(23(28)2)34-42-30-17-24(21-45-12-6-11-31(45)35(46)47)32(49-36(38)39)18-33(30)48-34/h4-5,7-10,17-20,31,36H,6,11-16,21H2,1-3H3,(H,46,47)/t31-/m0/s1
InChIKeyYBTTWXRLMXHLDT-HKBQPEDESA-N
XLogP6.64
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 156788240) is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2cnc(N3CCN(C)CC3)nc2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C.
What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YBTTWXRLMXHLDT-HKBQPEDESA-N. The full InChI is InChI=1S/C37H38F2N6O4/c1-22-26(25-19-40-37(41-20-25)44-15-13-43(3)14-16-44)7-4-8-27(22)28-9-5-10-29(23(28)2)34-42-30-17-24(21-45-12-6-11-31(45)35(46)47)32(49-36(38)39)18-33(30)48-34/h4-5,7-10,17-20,31,36H,6,11-16,21H2,1-3H3,(H,46,47)/t31-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 668.75 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156788240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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