5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine

C24H32F2N6 — CID 139398974

IUPAC5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine
SMILES[H]/N=C(\C1=C(N)CCN(C(=C)C)C1)N1CCCCc2cc(C3C=NN(C)C3)c(C(F)F)cc21
InChIInChI=1S/C24H32F2N6/c1-15(2)31-9-7-21(27)20(14-31)24(28)32-8-5-4-6-16-10-18(17-12-29-30(3)13-17)19(23(25)26)11-22(16)32/h10-12,17,23,28H,1,4-9,13-14,27H2,2-3H3/b28-24+
InChIKeyXIIGPUDWGDHFLS-ZZIIXHQDSA-N
MW442.56 g/mol
LogP4.21
Rot. Bonds4

About 5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine

5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 139398974) has the molecular formula C24H32F2N6 and a molecular weight of 442.56 g/mol. Its IUPAC name is 5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine
PubChem CID139398974
Molecular FormulaC24H32F2N6
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Name5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine
SMILES[H]/N=C(\C1=C(N)CCN(C(=C)C)C1)N1CCCCc2cc(C3C=NN(C)C3)c(C(F)F)cc21
InChIInChI=1S/C24H32F2N6/c1-15(2)31-9-7-21(27)20(14-31)24(28)32-8-5-4-6-16-10-18(17-12-29-30(3)13-17)19(23(25)26)11-22(16)32/h10-12,17,23,28H,1,4-9,13-14,27H2,2-3H3/b28-24+
InChIKeyXIIGPUDWGDHFLS-ZZIIXHQDSA-N
XLogP4.21
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methylpyrazol-1-ium-3-amine
CID 87846354
1-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanamine
CID 145105781
5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-piperidin-4-yl-1,2,3,6-tetrahydropyridin-4-amine
CID 166873529
(5S)-5-[3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-1-yl]-1-(cyclopentylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine
CID 173071906
4-amino-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145090765
4-amino-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide;propan-2-ylcyclopropane
CID 145090764

Frequently Asked Questions

What is the IUPAC name of 5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine (CID 139398974) is 5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine is [H]/N=C(\C1=C(N)CCN(C(=C)C)C1)N1CCCCc2cc(C3C=NN(C)C3)c(C(F)F)cc21.
What is the InChIKey of 5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is XIIGPUDWGDHFLS-ZZIIXHQDSA-N. The full InChI is InChI=1S/C24H32F2N6/c1-15(2)31-9-7-21(27)20(14-31)24(28)32-8-5-4-6-16-10-18(17-12-29-30(3)13-17)19(23(25)26)11-22(16)32/h10-12,17,23,28H,1,4-9,13-14,27H2,2-3H3/b28-24+.
What are the key properties of 5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine?
5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 442.56 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(difluoromethyl)-7-(2-methyl-3,4-dihydropyrazol-4-yl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboximidoyl]-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 139398974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).