2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid

C45H50BrFN4O10 — CID 146521123

IUPAC2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2c(C(C)(C)C)c3cc(OC4CCOCC4)c(Br)cc3n2C(=O)O)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C45H50BrFN4O10/c1-25-21-27(59-34-14-12-11-13-31(34)47)15-16-32(25)51-39(50(41(55)60-44(5,6)7)42(56)61-45(8,9)10)29(24-48-51)38(52)37-36(43(2,3)4)28-22-35(58-26-17-19-57-20-18-26)30(46)23-33(28)49(37)40(53)54/h11-16,21-24,26H,17-20H2,1-10H3,(H,53,54)
InChIKeyFYMSHADIRFWZHS-UHFFFAOYSA-N
MW905.81 g/mol
LogP11.12
Rot. Bonds8

About 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid

2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid (PubChem CID 146521123) has the molecular formula C45H50BrFN4O10 and a molecular weight of 905.81 g/mol. Its IUPAC name is 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid
PubChem CID146521123
Molecular FormulaC45H50BrFN4O10
Molecular Weight905.81 g/mol
Exact Mass904.27
IUPAC Name2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2c(C(C)(C)C)c3cc(OC4CCOCC4)c(Br)cc3n2C(=O)O)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C45H50BrFN4O10/c1-25-21-27(59-34-14-12-11-13-31(34)47)15-16-32(25)51-39(50(41(55)60-44(5,6)7)42(56)61-45(8,9)10)29(24-48-51)38(52)37-36(43(2,3)4)28-22-35(58-26-17-19-57-20-18-26)30(46)23-33(28)49(37)40(53)54/h11-16,21-24,26H,17-20H2,1-10H3,(H,53,54)
InChIKeyFYMSHADIRFWZHS-UHFFFAOYSA-N
XLogP11.12
TPSA160.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.81
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid?
The IUPAC name of 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid (CID 146521123) is 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid.
What is the SMILES notation for 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid?
The canonical SMILES for 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid is Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2c(C(C)(C)C)c3cc(OC4CCOCC4)c(Br)cc3n2C(=O)O)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid?
The InChIKey is FYMSHADIRFWZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50BrFN4O10/c1-25-21-27(59-34-14-12-11-13-31(34)47)15-16-32(25)51-39(50(41(55)60-44(5,6)7)42(56)61-45(8,9)10)29(24-48-51)38(52)37-36(43(2,3)4)28-22-35(58-26-17-19-57-20-18-26)30(46)23-33(28)49(37)40(53)54/h11-16,21-24,26H,17-20H2,1-10H3,(H,53,54).
What are the key properties of 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid?
2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid has a molecular weight of 905.81 g/mol, XLogP of 11.12, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-bromo-3-tert-butyl-5-(oxan-4-yloxy)indole-1-carboxylic acid is sourced from PubChem (CID 146521123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).