3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide

C16H19F3N6OS — CID 90884684

IUPAC3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide
SMILESCNC1CCN(c2cc(C(F)(F)F)c3c(N)c(C#N)sc3n2)CC1.NC=O
InChIInChI=1S/C15H16F3N5S.CH3NO/c1-21-8-2-4-23(5-3-8)11-6-9(15(16,17)18)12-13(20)10(7-19)24-14(12)22-11;2-1-3/h6,8,21H,2-5,20H2,1H3;1H,(H2,2,3)
InChIKeyBSFUAVVEKCGYOS-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.06
Rot. Bonds2

About 3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide

3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide (PubChem CID 90884684) has the molecular formula C16H19F3N6OS and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide.

Molecular Properties

Compound Name3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide
PubChem CID90884684
Molecular FormulaC16H19F3N6OS
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide
SMILESCNC1CCN(c2cc(C(F)(F)F)c3c(N)c(C#N)sc3n2)CC1.NC=O
InChIInChI=1S/C15H16F3N5S.CH3NO/c1-21-8-2-4-23(5-3-8)11-6-9(15(16,17)18)12-13(20)10(7-19)24-14(12)22-11;2-1-3/h6,8,21H,2-5,20H2,1H3;1H,(H2,2,3)
InChIKeyBSFUAVVEKCGYOS-UHFFFAOYSA-N
XLogP2.06
TPSA121.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide?
The IUPAC name of 3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide (CID 90884684) is 3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide.
What is the SMILES notation for 3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide?
The canonical SMILES for 3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide is CNC1CCN(c2cc(C(F)(F)F)c3c(N)c(C#N)sc3n2)CC1.NC=O.
What is the InChIKey of 3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide?
The InChIKey is BSFUAVVEKCGYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5S.CH3NO/c1-21-8-2-4-23(5-3-8)11-6-9(15(16,17)18)12-13(20)10(7-19)24-14(12)22-11;2-1-3/h6,8,21H,2-5,20H2,1H3;1H,(H2,2,3).
What are the key properties of 3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide?
3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide has a molecular weight of 400.43 g/mol, XLogP of 2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide is sourced from PubChem (CID 90884684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).