4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H26F3N7O2 — CID 122679660

IUPAC4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES[H]/N=C(/c1ccnc(N)c1Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)[C@@H]1CC[C@H]2CCC(=O)N2C1
InChIInChI=1S/C27H26F3N7O2/c28-27(29,30)17-9-11-33-21(13-17)36-26(39)15-1-4-18(5-2-15)35-24-20(10-12-34-25(24)32)23(31)16-3-6-19-7-8-22(38)37(19)14-16/h1-2,4-5,9-13,16,19,31,35H,3,6-8,14H2,(H2,32,34)(H,33,36,39)/b31-23+/t16-,19+/m1/s1
InChIKeyPHLZHBDUMGLORE-FDBLXVTASA-N
MW537.55 g/mol
LogP4.84
Rot. Bonds6

About 4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 122679660) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID122679660
Molecular FormulaC27H26F3N7O2
Molecular Weight537.55 g/mol
Exact Mass537.21
IUPAC Name4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES[H]/N=C(/c1ccnc(N)c1Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)[C@@H]1CC[C@H]2CCC(=O)N2C1
InChIInChI=1S/C27H26F3N7O2/c28-27(29,30)17-9-11-33-21(13-17)36-26(39)15-1-4-18(5-2-15)35-24-20(10-12-34-25(24)32)23(31)16-3-6-19-7-8-22(38)37(19)14-16/h1-2,4-5,9-13,16,19,31,35H,3,6-8,14H2,(H2,32,34)(H,33,36,39)/b31-23+/t16-,19+/m1/s1
InChIKeyPHLZHBDUMGLORE-FDBLXVTASA-N
XLogP4.84
TPSA137.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 122679660) is 4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is [H]/N=C(/c1ccnc(N)c1Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)[C@@H]1CC[C@H]2CCC(=O)N2C1.
What is the InChIKey of 4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PHLZHBDUMGLORE-FDBLXVTASA-N. The full InChI is InChI=1S/C27H26F3N7O2/c28-27(29,30)17-9-11-33-21(13-17)36-26(39)15-1-4-18(5-2-15)35-24-20(10-12-34-25(24)32)23(31)16-3-6-19-7-8-22(38)37(19)14-16/h1-2,4-5,9-13,16,19,31,35H,3,6-8,14H2,(H2,32,34)(H,33,36,39)/b31-23+/t16-,19+/m1/s1.
What are the key properties of 4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 537.55 g/mol, XLogP of 4.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-6-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 122679660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).