cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide

C22H29F2N7O — CID 145317289

IUPACcyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide
SMILESC1CCCCC1.NC(=O)N1CCCC1.Nc1cnnc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C11H7F2N5.C6H12.C5H10N2O/c12-5-1-6-7(3-15-10(6)8(13)2-5)11-17-9(14)4-16-18-11;1-2-4-6-5-3-1;6-5(8)7-3-1-2-4-7/h1-4,15H,(H2,14,17,18);1-6H2;1-4H2,(H2,6,8)
InChIKeyVTRZFOIWAPATIU-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.38
Rot. Bonds1

About cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide

cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide (PubChem CID 145317289) has the molecular formula C22H29F2N7O and a molecular weight of 445.52 g/mol. Its IUPAC name is cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide.

Molecular Properties

Compound Namecyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide
PubChem CID145317289
Molecular FormulaC22H29F2N7O
Molecular Weight445.52 g/mol
Exact Mass445.24
IUPAC Namecyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide
SMILESC1CCCCC1.NC(=O)N1CCCC1.Nc1cnnc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C11H7F2N5.C6H12.C5H10N2O/c12-5-1-6-7(3-15-10(6)8(13)2-5)11-17-9(14)4-16-18-11;1-2-4-6-5-3-1;6-5(8)7-3-1-2-4-7/h1-4,15H,(H2,14,17,18);1-6H2;1-4H2,(H2,6,8)
InChIKeyVTRZFOIWAPATIU-UHFFFAOYSA-N
XLogP4.38
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide?
The IUPAC name of cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide (CID 145317289) is cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide.
What is the SMILES notation for cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide?
The canonical SMILES for cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide is C1CCCCC1.NC(=O)N1CCCC1.Nc1cnnc(-c2c[nH]c3c(F)cc(F)cc23)n1.
What is the InChIKey of cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide?
The InChIKey is VTRZFOIWAPATIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N5.C6H12.C5H10N2O/c12-5-1-6-7(3-15-10(6)8(13)2-5)11-17-9(14)4-16-18-11;1-2-4-6-5-3-1;6-5(8)7-3-1-2-4-7/h1-4,15H,(H2,14,17,18);1-6H2;1-4H2,(H2,6,8).
What are the key properties of cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide?
cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 4.38, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-amine;pyrrolidine-1-carboxamide is sourced from PubChem (CID 145317289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).