5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C27H35F2N7O2 — CID 137161648

IUPAC5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCc2cc(-c3cnn(C)c3C)c(C(F)F)cc21
InChIInChI=1S/C27H35F2N7O2/c1-16-21(14-32-34(16)3)19-12-17-4-9-36(24(17)13-20(19)25(28)29)26(30)22-15-35(27(37)31-2)8-5-23(22)33-18-6-10-38-11-7-18/h12-14,18,25,30,33H,4-11,15H2,1-3H3,(H,31,37)/b30-26+
InChIKeyNSGUWRFVKAUMAB-URGPHPNLSA-N
MW527.62 g/mol
LogP3.74
Rot. Bonds5

About 5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 137161648) has the molecular formula C27H35F2N7O2 and a molecular weight of 527.62 g/mol. Its IUPAC name is 5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID137161648
Molecular FormulaC27H35F2N7O2
Molecular Weight527.62 g/mol
Exact Mass527.28
IUPAC Name5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCc2cc(-c3cnn(C)c3C)c(C(F)F)cc21
InChIInChI=1S/C27H35F2N7O2/c1-16-21(14-32-34(16)3)19-12-17-4-9-36(24(17)13-20(19)25(28)29)26(30)22-15-35(27(37)31-2)8-5-23(22)33-18-6-10-38-11-7-18/h12-14,18,25,30,33H,4-11,15H2,1-3H3,(H,31,37)/b30-26+
InChIKeyNSGUWRFVKAUMAB-URGPHPNLSA-N
XLogP3.74
TPSA98.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 137161648) is 5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCc2cc(-c3cnn(C)c3C)c(C(F)F)cc21.
What is the InChIKey of 5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is NSGUWRFVKAUMAB-URGPHPNLSA-N. The full InChI is InChI=1S/C27H35F2N7O2/c1-16-21(14-32-34(16)3)19-12-17-4-9-36(24(17)13-20(19)25(28)29)26(30)22-15-35(27(37)31-2)8-5-23(22)33-18-6-10-38-11-7-18/h12-14,18,25,30,33H,4-11,15H2,1-3H3,(H,31,37)/b30-26+.
What are the key properties of 5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(difluoromethyl)-5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 137161648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).