(2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid

C38H41F2N5O4 — CID 175360643

IUPAC(2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C1=CC=CC(Nc2cc(CN3CCCC3)ccn2)(c2nc3cc(OC(F)F)c(CN4CCC[C@H]4C(=O)O)cc3o2)C1C
InChIInChI=1S/C38H41F2N5O4/c1-24-9-3-4-10-28(24)29-11-7-14-38(25(29)2,43-34-19-26(13-15-41-34)22-44-16-5-6-17-44)36-42-30-21-32(49-37(39)40)27(20-33(30)48-36)23-45-18-8-12-31(45)35(46)47/h3-4,7,9-11,13-15,19-21,25,31,37H,5-6,8,12,16-18,22-23H2,1-2H3,(H,41,43)(H,46,47)/t25?,31-,38?/m0/s1
InChIKeyJXGCIOACWMIOEK-IQHKVGDASA-N
MW669.77 g/mol
LogP7.37
Rot. Bonds11

About (2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175360643) has the molecular formula C38H41F2N5O4 and a molecular weight of 669.77 g/mol. Its IUPAC name is (2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID175360643
Molecular FormulaC38H41F2N5O4
Molecular Weight669.77 g/mol
Exact Mass669.31
IUPAC Name(2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C1=CC=CC(Nc2cc(CN3CCCC3)ccn2)(c2nc3cc(OC(F)F)c(CN4CCC[C@H]4C(=O)O)cc3o2)C1C
InChIInChI=1S/C38H41F2N5O4/c1-24-9-3-4-10-28(24)29-11-7-14-38(25(29)2,43-34-19-26(13-15-41-34)22-44-16-5-6-17-44)36-42-30-21-32(49-37(39)40)27(20-33(30)48-36)23-45-18-8-12-31(45)35(46)47/h3-4,7,9-11,13-15,19-21,25,31,37H,5-6,8,12,16-18,22-23H2,1-2H3,(H,41,43)(H,46,47)/t25?,31-,38?/m0/s1
InChIKeyJXGCIOACWMIOEK-IQHKVGDASA-N
XLogP7.37
TPSA103.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.77
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid (CID 175360643) is (2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1ccccc1C1=CC=CC(Nc2cc(CN3CCCC3)ccn2)(c2nc3cc(OC(F)F)c(CN4CCC[C@H]4C(=O)O)cc3o2)C1C.
What is the InChIKey of (2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JXGCIOACWMIOEK-IQHKVGDASA-N. The full InChI is InChI=1S/C38H41F2N5O4/c1-24-9-3-4-10-28(24)29-11-7-14-38(25(29)2,43-34-19-26(13-15-41-34)22-44-16-5-6-17-44)36-42-30-21-32(49-37(39)40)27(20-33(30)48-36)23-45-18-8-12-31(45)35(46)47/h3-4,7,9-11,13-15,19-21,25,31,37H,5-6,8,12,16-18,22-23H2,1-2H3,(H,41,43)(H,46,47)/t25?,31-,38?/m0/s1.
What are the key properties of (2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 669.77 g/mol, XLogP of 7.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175360643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).