6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

C20H21FN6O — CID 135387844

IUPAC6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCNC3)n1
InChIInChI=1S/C20H21FN6O/c1-12(2)27-11-23-26-19(27)17-4-3-5-18(24-17)25-20(28)15-8-14-10-22-7-6-13(14)9-16(15)21/h3-5,8-9,11-12,22H,6-7,10H2,1-2H3,(H,24,25,28)
InChIKeyDXMHYNPPAQNYSC-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.96
Rot. Bonds4

About 6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (PubChem CID 135387844) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
PubChem CID135387844
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCNC3)n1
InChIInChI=1S/C20H21FN6O/c1-12(2)27-11-23-26-19(27)17-4-3-5-18(24-17)25-20(28)15-8-14-10-22-7-6-13(14)9-16(15)21/h3-5,8-9,11-12,22H,6-7,10H2,1-2H3,(H,24,25,28)
InChIKeyDXMHYNPPAQNYSC-UHFFFAOYSA-N
XLogP2.96
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The IUPAC name of 6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (CID 135387844) is 6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.
What is the SMILES notation for 6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The canonical SMILES for 6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCNC3)n1.
What is the InChIKey of 6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The InChIKey is DXMHYNPPAQNYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-12(2)27-11-23-26-19(27)17-4-3-5-18(24-17)25-20(28)15-8-14-10-22-7-6-13(14)9-16(15)21/h3-5,8-9,11-12,22H,6-7,10H2,1-2H3,(H,24,25,28).
What are the key properties of 6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide has a molecular weight of 380.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is sourced from PubChem (CID 135387844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).