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

C38H39F2N5O4 — CID 155038354

IUPAC(2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(Nc2cc(CN3CCCC3)ccn2)cccc1-c1cccc(-c2nc3cc(OC(F)F)c(CN4CCC[C@H]4C(=O)O)cc3o2)c1C
InChIInChI=1S/C38H39F2N5O4/c1-23-27(28-9-6-11-30(24(28)2)42-35-18-25(13-14-41-35)21-44-15-3-4-16-44)8-5-10-29(23)36-43-31-20-33(49-38(39)40)26(19-34(31)48-36)22-45-17-7-12-32(45)37(46)47/h5-6,8-11,13-14,18-20,32,38H,3-4,7,12,15-17,21-22H2,1-2H3,(H,41,42)(H,46,47)/t32-/m0/s1
InChIKeyMYZRVAMQYPGFGJ-YTTGMZPUSA-N
MW667.76 g/mol
LogP8.16
Rot. Bonds11

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

(2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038354) has the molecular formula C38H39F2N5O4 and a molecular weight of 667.76 g/mol. Its IUPAC name is (2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155038354
Molecular FormulaC38H39F2N5O4
Molecular Weight667.76 g/mol
Exact Mass667.30
IUPAC Name(2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(Nc2cc(CN3CCCC3)ccn2)cccc1-c1cccc(-c2nc3cc(OC(F)F)c(CN4CCC[C@H]4C(=O)O)cc3o2)c1C
InChIInChI=1S/C38H39F2N5O4/c1-23-27(28-9-6-11-30(24(28)2)42-35-18-25(13-14-41-35)21-44-15-3-4-16-44)8-5-10-29(23)36-43-31-20-33(49-38(39)40)26(19-34(31)48-36)22-45-17-7-12-32(45)37(46)47/h5-6,8-11,13-14,18-20,32,38H,3-4,7,12,15-17,21-22H2,1-2H3,(H,41,42)(H,46,47)/t32-/m0/s1
InChIKeyMYZRVAMQYPGFGJ-YTTGMZPUSA-N
XLogP8.16
TPSA103.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.76
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-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-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038354) is (2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(Nc2cc(CN3CCCC3)ccn2)cccc1-c1cccc(-c2nc3cc(OC(F)F)c(CN4CCC[C@H]4C(=O)O)cc3o2)c1C.
What is the InChIKey of (2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MYZRVAMQYPGFGJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H39F2N5O4/c1-23-27(28-9-6-11-30(24(28)2)42-35-18-25(13-14-41-35)21-44-15-3-4-16-44)8-5-10-29(23)36-43-31-20-33(49-38(39)40)26(19-34(31)48-36)22-45-17-7-12-32(45)37(46)47/h5-6,8-11,13-14,18-20,32,38H,3-4,7,12,15-17,21-22H2,1-2H3,(H,41,42)(H,46,47)/t32-/m0/s1.
What are the key properties of (2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 667.76 g/mol, XLogP of 8.16, 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-[2-methyl-3-[2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).