5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide

C28H37F2N7O2 — CID 139398811

IUPAC5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(N[C@H]2CCO[C@@H](C)C2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C28H37F2N7O2/c1-17-11-20(7-10-39-17)34-24-6-9-36(28(38)32-2)16-23(24)27(31)37-8-4-5-18-12-21(19-14-33-35(3)15-19)22(26(29)30)13-25(18)37/h12-15,17,20,26,31,34H,4-11,16H2,1-3H3,(H,32,38)/b31-27+/t17-,20-/m0/s1
InChIKeyBBASQEPEMYJPRU-WVRIBBDBSA-N
MW541.65 g/mol
LogP4.21
Rot. Bonds5

About 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide

5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 139398811) has the molecular formula C28H37F2N7O2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID139398811
Molecular FormulaC28H37F2N7O2
Molecular Weight541.65 g/mol
Exact Mass541.30
IUPAC Name5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(N[C@H]2CCO[C@@H](C)C2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C28H37F2N7O2/c1-17-11-20(7-10-39-17)34-24-6-9-36(28(38)32-2)16-23(24)27(31)37-8-4-5-18-12-21(19-14-33-35(3)15-19)22(26(29)30)13-25(18)37/h12-15,17,20,26,31,34H,4-11,16H2,1-3H3,(H,32,38)/b31-27+/t17-,20-/m0/s1
InChIKeyBBASQEPEMYJPRU-WVRIBBDBSA-N
XLogP4.21
TPSA98.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.21
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-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 139398811) is 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(N[C@H]2CCO[C@@H](C)C2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is BBASQEPEMYJPRU-WVRIBBDBSA-N. The full InChI is InChI=1S/C28H37F2N7O2/c1-17-11-20(7-10-39-17)34-24-6-9-36(28(38)32-2)16-23(24)27(31)37-8-4-5-18-12-21(19-14-33-35(3)15-19)22(26(29)30)13-25(18)37/h12-15,17,20,26,31,34H,4-11,16H2,1-3H3,(H,32,38)/b31-27+/t17-,20-/m0/s1.
What are the key properties of 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[(2S,4S)-2-methyloxan-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 139398811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).