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

C44H44F2N6O4 — CID 164717131

IUPAC(2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(Nc2cccc(Nc3cc(CN4CCCC4)ccn3)c2)cccc1-c1cccc(-c2nc3cc(OC(F)F)c(CN4CCC[C@H]4C(=O)O)cc3o2)c1C
InChIInChI=1S/C44H44F2N6O4/c1-27-33(11-6-13-35(27)42-50-37-24-39(56-44(45)46)30(22-40(37)55-42)26-52-20-8-15-38(52)43(53)54)34-12-7-14-36(28(34)2)48-31-9-5-10-32(23-31)49-41-21-29(16-17-47-41)25-51-18-3-4-19-51/h5-7,9-14,16-17,21-24,38,44,48H,3-4,8,15,18-20,25-26H2,1-2H3,(H,47,49)(H,53,54)/t38-/m0/s1
InChIKeyCKOHNPRNVMRICN-LHEWISCISA-N
MW758.87 g/mol
LogP9.91
Rot. Bonds13

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

(2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 164717131) has the molecular formula C44H44F2N6O4 and a molecular weight of 758.87 g/mol. Its IUPAC name is (2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]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-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID164717131
Molecular FormulaC44H44F2N6O4
Molecular Weight758.87 g/mol
Exact Mass758.34
IUPAC Name(2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(Nc2cccc(Nc3cc(CN4CCCC4)ccn3)c2)cccc1-c1cccc(-c2nc3cc(OC(F)F)c(CN4CCC[C@H]4C(=O)O)cc3o2)c1C
InChIInChI=1S/C44H44F2N6O4/c1-27-33(11-6-13-35(27)42-50-37-24-39(56-44(45)46)30(22-40(37)55-42)26-52-20-8-15-38(52)43(53)54)34-12-7-14-36(28(34)2)48-31-9-5-10-32(23-31)49-41-21-29(16-17-47-41)25-51-18-3-4-19-51/h5-7,9-14,16-17,21-24,38,44,48H,3-4,8,15,18-20,25-26H2,1-2H3,(H,47,49)(H,53,54)/t38-/m0/s1
InChIKeyCKOHNPRNVMRICN-LHEWISCISA-N
XLogP9.91
TPSA115.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.87
LogP ≤ 59.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]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-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]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-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid (CID 164717131) is (2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]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-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]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-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(Nc2cccc(Nc3cc(CN4CCCC4)ccn3)c2)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-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CKOHNPRNVMRICN-LHEWISCISA-N. The full InChI is InChI=1S/C44H44F2N6O4/c1-27-33(11-6-13-35(27)42-50-37-24-39(56-44(45)46)30(22-40(37)55-42)26-52-20-8-15-38(52)43(53)54)34-12-7-14-36(28(34)2)48-31-9-5-10-32(23-31)49-41-21-29(16-17-47-41)25-51-18-3-4-19-51/h5-7,9-14,16-17,21-24,38,44,48H,3-4,8,15,18-20,25-26H2,1-2H3,(H,47,49)(H,53,54)/t38-/m0/s1.
What are the key properties of (2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 758.87 g/mol, XLogP of 9.91, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[3-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]anilino]phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164717131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).