(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C41H40F2N6O5 — CID 155038347

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CCOCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C41H40F2N6O5/c1-24-29(30-7-4-9-32(25(30)2)46-38-37-27(11-12-44-38)18-26(21-45-37)22-48-14-16-52-17-15-48)6-3-8-31(24)39-47-33-19-28(23-49-13-5-10-34(49)40(50)51)35(54-41(42)43)20-36(33)53-39/h3-4,6-9,11-12,18-21,34,41H,5,10,13-17,22-23H2,1-2H3,(H,44,46)(H,50,51)/t34-/m0/s1
InChIKeyNKBXBNKDPWONST-UMSFTDKQSA-N
MW734.80 g/mol
LogP7.95
Rot. Bonds11

About (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038347) has the molecular formula C41H40F2N6O5 and a molecular weight of 734.80 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]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-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155038347
Molecular FormulaC41H40F2N6O5
Molecular Weight734.80 g/mol
Exact Mass734.30
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CN4CCOCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C41H40F2N6O5/c1-24-29(30-7-4-9-32(25(30)2)46-38-37-27(11-12-44-38)18-26(21-45-37)22-48-14-16-52-17-15-48)6-3-8-31(24)39-47-33-19-28(23-49-13-5-10-34(49)40(50)51)35(54-41(42)43)20-36(33)53-39/h3-4,6-9,11-12,18-21,34,41H,5,10,13-17,22-23H2,1-2H3,(H,44,46)(H,50,51)/t34-/m0/s1
InChIKeyNKBXBNKDPWONST-UMSFTDKQSA-N
XLogP7.95
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]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-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]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-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038347) is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]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-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]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-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(Nc2nccc3cc(CN4CCOCC4)cnc23)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-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NKBXBNKDPWONST-UMSFTDKQSA-N. The full InChI is InChI=1S/C41H40F2N6O5/c1-24-29(30-7-4-9-32(25(30)2)46-38-37-27(11-12-44-38)18-26(21-45-37)22-48-14-16-52-17-15-48)6-3-8-31(24)39-47-33-19-28(23-49-13-5-10-34(49)40(50)51)35(54-41(42)43)20-36(33)53-39/h3-4,6-9,11-12,18-21,34,41H,5,10,13-17,22-23H2,1-2H3,(H,44,46)(H,50,51)/t34-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 734.80 g/mol, XLogP of 7.95, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[[3-(morpholin-4-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).