N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid

C31H30F3N3O4 — CID 172856690

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ccc2c(c1)C1OC2c2cc(C3CC3)c(C3CC3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29N3O2.C2HF3O2/c1-14-9-26(30)32-15(2)25(14)13-31-29(33)18-7-8-19-22(10-18)28-24-12-21(17-5-6-17)20(16-3-4-16)11-23(24)27(19)34-28;3-2(4,5)1(6)7/h7-12,16-17,27-28H,3-6,13H2,1-2H3,(H2,30,32)(H,31,33);(H,6,7)
InChIKeyYUKUQBOQQAYSBN-UHFFFAOYSA-N
MW565.59 g/mol
LogP6.12
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 172856690) has the molecular formula C31H30F3N3O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID172856690
Molecular FormulaC31H30F3N3O4
Molecular Weight565.59 g/mol
Exact Mass565.22
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N)nc(C)c1CNC(=O)c1ccc2c(c1)C1OC2c2cc(C3CC3)c(C3CC3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29N3O2.C2HF3O2/c1-14-9-26(30)32-15(2)25(14)13-31-29(33)18-7-8-19-22(10-18)28-24-12-21(17-5-6-17)20(16-3-4-16)11-23(24)27(19)34-28;3-2(4,5)1(6)7/h7-12,16-17,27-28H,3-6,13H2,1-2H3,(H2,30,32)(H,31,33);(H,6,7)
InChIKeyYUKUQBOQQAYSBN-UHFFFAOYSA-N
XLogP6.12
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid (CID 172856690) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(N)nc(C)c1CNC(=O)c1ccc2c(c1)C1OC2c2cc(C3CC3)c(C3CC3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YUKUQBOQQAYSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2.C2HF3O2/c1-14-9-26(30)32-15(2)25(14)13-31-29(33)18-7-8-19-22(10-18)28-24-12-21(17-5-6-17)20(16-3-4-16)11-23(24)27(19)34-28;3-2(4,5)1(6)7/h7-12,16-17,27-28H,3-6,13H2,1-2H3,(H2,30,32)(H,31,33);(H,6,7).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.59 g/mol, XLogP of 6.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-11,12-dicyclopropyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172856690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).