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

C21H28F6N4O5 — CID 155846843

IUPAC2-(cyclopropylmethylamino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)NC(=O)c1cc2c(nc1NCC1CC1)CCNCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.2C2HF3O2/c1-11(2)20-17(22)14-9-13-5-7-18-8-6-15(13)21-16(14)19-10-12-3-4-12;2*3-2(4,5)1(6)7/h9,11-12,18H,3-8,10H2,1-2H3,(H,19,21)(H,20,22);2*(H,6,7)
InChIKeyJGSFLWZSBHTEQJ-UHFFFAOYSA-N
MW530.47 g/mol
LogP3.00
Rot. Bonds5

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

2-(cyclopropylmethylamino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846843) has the molecular formula C21H28F6N4O5 and a molecular weight of 530.47 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-N-propan-2-yl-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-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155846843
Molecular FormulaC21H28F6N4O5
Molecular Weight530.47 g/mol
Exact Mass530.20
IUPAC Name2-(cyclopropylmethylamino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)NC(=O)c1cc2c(nc1NCC1CC1)CCNCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.2C2HF3O2/c1-11(2)20-17(22)14-9-13-5-7-18-8-6-15(13)21-16(14)19-10-12-3-4-12;2*3-2(4,5)1(6)7/h9,11-12,18H,3-8,10H2,1-2H3,(H,19,21)(H,20,22);2*(H,6,7)
InChIKeyJGSFLWZSBHTEQJ-UHFFFAOYSA-N
XLogP3.00
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
7-(2-methoxyethyl)-2-(2-methylpropylamino)-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118745862
7-(cyclopropylmethyl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118745863
7-(cyclopropylmethyl)-N,N-dimethyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155847292
7-(cyclopropylmethyl)-N,N-dimethyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155856049
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
7-N-methyl-2-(2-methylpropylamino)-3-N-propan-2-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3,7-dicarboxamide
CID 155901437
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-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 106137616
2-[(1,1-dioxothiolan-3-yl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 62709304
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
2-(cyclopropylmethylamino)-7-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97463981

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-N-propan-2-yl-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-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155846843) is 2-(cyclopropylmethylamino)-N-propan-2-yl-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-propan-2-yl-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-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(C)NC(=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-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JGSFLWZSBHTEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.2C2HF3O2/c1-11(2)20-17(22)14-9-13-5-7-18-8-6-15(13)21-16(14)19-10-12-3-4-12;2*3-2(4,5)1(6)7/h9,11-12,18H,3-8,10H2,1-2H3,(H,19,21)(H,20,22);2*(H,6,7).
What are the key properties of 2-(cyclopropylmethylamino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
2-(cyclopropylmethylamino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-N-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).