2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C19H24F6N4O5 — CID 155851082

IUPAC2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)c1cc2c(nc1NCC1CC1)CCNCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.2C2HF3O2/c1-16-15(20)12-8-11-4-6-17-7-5-13(11)19-14(12)18-9-10-2-3-10;2*3-2(4,5)1(6)7/h8,10,17H,2-7,9H2,1H3,(H,16,20)(H,18,19);2*(H,6,7)
InChIKeyUDNBHYMFFBQBCU-UHFFFAOYSA-N
MW502.41 g/mol
LogP2.22
Rot. Bonds4

About 2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851082) has the molecular formula C19H24F6N4O5 and a molecular weight of 502.41 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155851082
Molecular FormulaC19H24F6N4O5
Molecular Weight502.41 g/mol
Exact Mass502.17
IUPAC Name2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)c1cc2c(nc1NCC1CC1)CCNCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.2C2HF3O2/c1-16-15(20)12-8-11-4-6-17-7-5-13(11)19-14(12)18-9-10-2-3-10;2*3-2(4,5)1(6)7/h8,10,17H,2-7,9H2,1H3,(H,16,20)(H,18,19);2*(H,6,7)
InChIKeyUDNBHYMFFBQBCU-UHFFFAOYSA-N
XLogP2.22
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155851082) is 2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)c1cc2c(nc1NCC1CC1)CCNCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UDNBHYMFFBQBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O.2C2HF3O2/c1-16-15(20)12-8-11-4-6-17-7-5-13(11)19-14(12)18-9-10-2-3-10;2*3-2(4,5)1(6)7/h8,10,17H,2-7,9H2,1H3,(H,16,20)(H,18,19);2*(H,6,7).
What are the key properties of 2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 502.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-N-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).