1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C42H41F4N7O5 — CID 167437007

IUPAC1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(Nc2nc(C(F)F)nc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCCCC4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C42H41F4N7O5/c1-22-27(7-5-9-29(22)40-50-31-16-25(34(58-42(45)46)17-35(31)57-40)20-53-13-4-3-11-33(53)41(55)56)28-8-6-10-30(23(28)2)48-38-36-32(49-39(51-38)37(43)44)15-24(18-47-36)19-52-14-12-26(54)21-52/h5-10,15-18,26,33,37,42,54H,3-4,11-14,19-21H2,1-2H3,(H,55,56)(H,48,49,51)
InChIKeyCBSDNDLDIBKTNE-UHFFFAOYSA-N
MW799.83 g/mol
LogP8.41
Rot. Bonds12

About 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 167437007) has the molecular formula C42H41F4N7O5 and a molecular weight of 799.83 g/mol. Its IUPAC name is 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID167437007
Molecular FormulaC42H41F4N7O5
Molecular Weight799.83 g/mol
Exact Mass799.31
IUPAC Name1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(Nc2nc(C(F)F)nc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCCCC4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C42H41F4N7O5/c1-22-27(7-5-9-29(22)40-50-31-16-25(34(58-42(45)46)17-35(31)57-40)20-53-13-4-3-11-33(53)41(55)56)28-8-6-10-30(23(28)2)48-38-36-32(49-39(51-38)37(43)44)15-24(18-47-36)19-52-14-12-26(54)21-52/h5-10,15-18,26,33,37,42,54H,3-4,11-14,19-21H2,1-2H3,(H,55,56)(H,48,49,51)
InChIKeyCBSDNDLDIBKTNE-UHFFFAOYSA-N
XLogP8.41
TPSA149.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.83
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 167437007) is 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is Cc1c(Nc2nc(C(F)F)nc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCCCC4C(=O)O)c(OC(F)F)cc3o2)c1C.
What is the InChIKey of 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is CBSDNDLDIBKTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F4N7O5/c1-22-27(7-5-9-29(22)40-50-31-16-25(34(58-42(45)46)17-35(31)57-40)20-53-13-4-3-11-33(53)41(55)56)28-8-6-10-30(23(28)2)48-38-36-32(49-39(51-38)37(43)44)15-24(18-47-36)19-52-14-12-26(54)21-52/h5-10,15-18,26,33,37,42,54H,3-4,11-14,19-21H2,1-2H3,(H,55,56)(H,48,49,51).
What are the key properties of 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 799.83 g/mol, XLogP of 8.41, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethoxy)-2-[3-[3-[[2-(difluoromethyl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 167437007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).