N-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide

C27H35F3N6O — CID 174703433

IUPACN-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
SMILES[H]/N=C(/C1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1)C(CC)C(F)(F)F
InChIInChI=1S/C27H35F3N6O/c1-2-22(27(28,29)30)25(31)19-7-9-21(10-8-19)35-15-4-16-36(18-17-35)24-6-3-5-23(34-24)26(37)33-20-11-13-32-14-12-20/h3,5-6,11-14,19,21-22,31H,2,4,7-10,15-18H2,1H3,(H,32,33,37)/b31-25-
InChIKeyMRUWEZXNFOEBIJ-GDWJVWIDSA-N
MW516.61 g/mol
LogP5.41
Rot. Bonds7

About N-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide

N-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide (PubChem CID 174703433) has the molecular formula C27H35F3N6O and a molecular weight of 516.61 g/mol. Its IUPAC name is N-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
PubChem CID174703433
Molecular FormulaC27H35F3N6O
Molecular Weight516.61 g/mol
Exact Mass516.28
IUPAC NameN-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
SMILES[H]/N=C(/C1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1)C(CC)C(F)(F)F
InChIInChI=1S/C27H35F3N6O/c1-2-22(27(28,29)30)25(31)19-7-9-21(10-8-19)35-15-4-16-36(18-17-35)24-6-3-5-23(34-24)26(37)33-20-11-13-32-14-12-20/h3,5-6,11-14,19,21-22,31H,2,4,7-10,15-18H2,1H3,(H,32,33,37)/b31-25-
InChIKeyMRUWEZXNFOEBIJ-GDWJVWIDSA-N
XLogP5.41
TPSA85.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide (CID 174703433) is N-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide is [H]/N=C(/C1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1)C(CC)C(F)(F)F.
What is the InChIKey of N-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The InChIKey is MRUWEZXNFOEBIJ-GDWJVWIDSA-N. The full InChI is InChI=1S/C27H35F3N6O/c1-2-22(27(28,29)30)25(31)19-7-9-21(10-8-19)35-15-4-16-36(18-17-35)24-6-3-5-23(34-24)26(37)33-20-11-13-32-14-12-20/h3,5-6,11-14,19,21-22,31H,2,4,7-10,15-18H2,1H3,(H,32,33,37)/b31-25-.
What are the key properties of N-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
N-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide has a molecular weight of 516.61 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-4-yl-6-[4-[4-[2-(trifluoromethyl)butanimidoyl]cyclohexyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 174703433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).