3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide

C28H36FN9O3 — CID 176897760

IUPAC3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC(C2(N(C)Cc3cc(C(N)=O)n(C)n3)CC2)C1)C(C)C
InChIInChI=1S/C28H36FN9O3/c1-6-38(17(2)3)27(40)21-11-19(29)7-8-23(21)41-26-25(31-16-32-33-26)37-13-18(14-37)28(9-10-28)35(4)15-20-12-22(24(30)39)36(5)34-20/h7-8,11-12,16-18H,6,9-10,13-15H2,1-5H3,(H2,30,39)
InChIKeyBMJBKBQRAORYNP-UHFFFAOYSA-N
MW565.65 g/mol
LogP2.61
Rot. Bonds11

About 3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide

3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide (PubChem CID 176897760) has the molecular formula C28H36FN9O3 and a molecular weight of 565.65 g/mol. Its IUPAC name is 3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide
PubChem CID176897760
Molecular FormulaC28H36FN9O3
Molecular Weight565.65 g/mol
Exact Mass565.29
IUPAC Name3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC(C2(N(C)Cc3cc(C(N)=O)n(C)n3)CC2)C1)C(C)C
InChIInChI=1S/C28H36FN9O3/c1-6-38(17(2)3)27(40)21-11-19(29)7-8-23(21)41-26-25(31-16-32-33-26)37-13-18(14-37)28(9-10-28)35(4)15-20-12-22(24(30)39)36(5)34-20/h7-8,11-12,16-18H,6,9-10,13-15H2,1-5H3,(H2,30,39)
InChIKeyBMJBKBQRAORYNP-UHFFFAOYSA-N
XLogP2.61
TPSA135.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide (CID 176897760) is 3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC(C2(N(C)Cc3cc(C(N)=O)n(C)n3)CC2)C1)C(C)C.
What is the InChIKey of 3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is BMJBKBQRAORYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN9O3/c1-6-38(17(2)3)27(40)21-11-19(29)7-8-23(21)41-26-25(31-16-32-33-26)37-13-18(14-37)28(9-10-28)35(4)15-20-12-22(24(30)39)36(5)34-20/h7-8,11-12,16-18H,6,9-10,13-15H2,1-5H3,(H2,30,39).
What are the key properties of 3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide?
3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 565.65 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[1-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]azetidin-3-yl]cyclopropyl]-methylamino]methyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 176897760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).