N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid)

C28H32F9N5O7 — CID 155832347

IUPACN-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)c1nc2c(cc1C(=O)NCC1CC1)CCN(Cc1cccnc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N5O.3C2HF3O2/c1-26(2)21-19(22(28)24-14-16-5-6-16)12-18-7-10-27(11-8-20(18)25-21)15-17-4-3-9-23-13-17;3*3-2(4,5)1(6)7/h3-4,9,12-13,16H,5-8,10-11,14-15H2,1-2H3,(H,24,28);3*(H,6,7)
InChIKeyUJNAPPBVLFSLSE-UHFFFAOYSA-N
MW721.57 g/mol
LogP4.18
Rot. Bonds6

About N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid)

N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155832347) has the molecular formula C28H32F9N5O7 and a molecular weight of 721.57 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID155832347
Molecular FormulaC28H32F9N5O7
Molecular Weight721.57 g/mol
Exact Mass721.22
IUPAC NameN-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)c1nc2c(cc1C(=O)NCC1CC1)CCN(Cc1cccnc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N5O.3C2HF3O2/c1-26(2)21-19(22(28)24-14-16-5-6-16)12-18-7-10-27(11-8-20(18)25-21)15-17-4-3-9-23-13-17;3*3-2(4,5)1(6)7/h3-4,9,12-13,16H,5-8,10-11,14-15H2,1-2H3,(H,24,28);3*(H,6,7)
InChIKeyUJNAPPBVLFSLSE-UHFFFAOYSA-N
XLogP4.18
TPSA173.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.57
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

3-N-(cyclopropylmethyl)-2-(dimethylamino)-7-N-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155826441
2-(dimethylamino)-7-[(3-methoxyphenyl)methyl]-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155847335
[7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155840130
2-(dimethylamino)-7-(2-phenylethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155848209
N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]naphthalene-2-carboxamide
CID 16895883
2,4,6-trimethyl-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895885
5-bromo-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]furan-2-carboxamide
CID 16895864
3-methyl-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895892
(3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171694443
N-(cyclohexylmethyl)-6-methyl-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 46044852
2-(4-methoxyphenyl)-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 16895811
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 155832347) is N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid) is CN(C)c1nc2c(cc1C(=O)NCC1CC1)CCN(Cc1cccnc1)CC2.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 N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is UJNAPPBVLFSLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.3C2HF3O2/c1-26(2)21-19(22(28)24-14-16-5-6-16)12-18-7-10-27(11-8-20(18)25-21)15-17-4-3-9-23-13-17;3*3-2(4,5)1(6)7/h3-4,9,12-13,16H,5-8,10-11,14-15H2,1-2H3,(H,24,28);3*(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?
N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 721.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-(dimethylamino)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).