N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide

C28H24F2N4O2S — CID 59762381

IUPACN-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3nccs3)cc2n1Cc1cccnc1
InChIInChI=1S/C28H24F2N4O2S/c1-17(2)26-25(27(35)33-15-18-5-8-22(29)23(30)12-18)21-7-6-20(36-28-32-10-11-37-28)13-24(21)34(26)16-19-4-3-9-31-14-19/h3-14,17H,15-16H2,1-2H3,(H,33,35)
InChIKeyBDCCCMAEGTWIQG-UHFFFAOYSA-N
MW518.59 g/mol
LogP6.66
Rot. Bonds8

About N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide (PubChem CID 59762381) has the molecular formula C28H24F2N4O2S and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide
PubChem CID59762381
Molecular FormulaC28H24F2N4O2S
Molecular Weight518.59 g/mol
Exact Mass518.16
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide
SMILESCC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3nccs3)cc2n1Cc1cccnc1
InChIInChI=1S/C28H24F2N4O2S/c1-17(2)26-25(27(35)33-15-18-5-8-22(29)23(30)12-18)21-7-6-20(36-28-32-10-11-37-28)13-24(21)34(26)16-19-4-3-9-31-14-19/h3-14,17H,15-16H2,1-2H3,(H,33,35)
InChIKeyBDCCCMAEGTWIQG-UHFFFAOYSA-N
XLogP6.66
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide (CID 59762381) is N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(Oc3nccs3)cc2n1Cc1cccnc1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide?
The InChIKey is BDCCCMAEGTWIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O2S/c1-17(2)26-25(27(35)33-15-18-5-8-22(29)23(30)12-18)21-7-6-20(36-28-32-10-11-37-28)13-24(21)34(26)16-19-4-3-9-31-14-19/h3-14,17H,15-16H2,1-2H3,(H,33,35).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)-6-(1,3-thiazol-2-yloxy)indole-3-carboxamide is sourced from PubChem (CID 59762381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).