4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

C32H35F9N6O8 — CID 73099371

IUPAC4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)c2cc(C(=O)NCCN3CCC4(CC3)C(=O)NCN4Cc3cccnc3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N6O2.3C2HF3O2/c1-18-12-19(2)21-14-23(30-22(21)13-18)24(33)28-8-11-31-9-5-26(6-10-31)25(34)29-17-32(26)16-20-4-3-7-27-15-20;3*3-2(4,5)1(6)7/h3-4,7,12-15,30H,5-6,8-11,16-17H2,1-2H3,(H,28,33)(H,29,34);3*(H,6,7)
InChIKeySDWVONPHDKQJHV-UHFFFAOYSA-N
MW802.65 g/mol
LogP4.23
Rot. Bonds6

About 4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 73099371) has the molecular formula C32H35F9N6O8 and a molecular weight of 802.65 g/mol. Its IUPAC name is 4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID73099371
Molecular FormulaC32H35F9N6O8
Molecular Weight802.65 g/mol
Exact Mass802.24
IUPAC Name4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)c2cc(C(=O)NCCN3CCC4(CC3)C(=O)NCN4Cc3cccnc3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N6O2.3C2HF3O2/c1-18-12-19(2)21-14-23(30-22(21)13-18)24(33)28-8-11-31-9-5-26(6-10-31)25(34)29-17-32(26)16-20-4-3-7-27-15-20;3*3-2(4,5)1(6)7/h3-4,7,12-15,30H,5-6,8-11,16-17H2,1-2H3,(H,28,33)(H,29,34);3*(H,6,7)
InChIKeySDWVONPHDKQJHV-UHFFFAOYSA-N
XLogP4.23
TPSA205.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.65
LogP ≤ 54.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 73099371) is 4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is Cc1cc(C)c2cc(C(=O)NCCN3CCC4(CC3)C(=O)NCN4Cc3cccnc3)[nH]c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is SDWVONPHDKQJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2.3C2HF3O2/c1-18-12-19(2)21-14-23(30-22(21)13-18)24(33)28-8-11-31-9-5-26(6-10-31)25(34)29-17-32(26)16-20-4-3-7-27-15-20;3*3-2(4,5)1(6)7/h3-4,7,12-15,30H,5-6,8-11,16-17H2,1-2H3,(H,28,33)(H,29,34);3*(H,6,7).
What are the key properties of 4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 802.65 g/mol, XLogP of 4.23, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[2-[4-oxo-1-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-1H-indole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 73099371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).