(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

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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Related Compounds

2-[2-Amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-7-phenyl-1,3-benzoxazol-6-ol;2,2,2-trifluoroacetic acid
CID 70696398
US10308644, Example 7
CID 135148248
US12187713, Example 104
CID 155037786
US12187713, Example 113
CID 155037788
US12187713, Example 105
CID 155037789
US12187713, Example 16
CID 155037790
US12187713, Example 15
CID 155037791
US12187713, Example 18
CID 155037793
US12187713, Example 17
CID 155037794
US12187713, Example 23
CID 155037798
US12187713, Example 21
CID 155037800
US12187713, Example 313
CID 155037803

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).