2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

C33H37FN8O2 — CID 176897764

IUPAC2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC(C2(N(C)Cc3ccc4[nH]c(C#N)cc4c3C)CC2)C1)C(C)C
InChIInChI=1S/C33H37FN8O2/c1-6-42(20(2)3)32(43)27-13-24(34)8-10-29(27)44-31-30(36-19-37-39-31)41-17-23(18-41)33(11-12-33)40(5)16-22-7-9-28-26(21(22)4)14-25(15-35)38-28/h7-10,13-14,19-20,23,38H,6,11-12,16-18H2,1-5H3
InChIKeyPDAPCGCSUKNIES-UHFFFAOYSA-N
MW596.71 g/mol
LogP5.44
Rot. Bonds10

About 2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 176897764) has the molecular formula C33H37FN8O2 and a molecular weight of 596.71 g/mol. Its IUPAC name is 2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
PubChem CID176897764
Molecular FormulaC33H37FN8O2
Molecular Weight596.71 g/mol
Exact Mass596.30
IUPAC Name2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC(C2(N(C)Cc3ccc4[nH]c(C#N)cc4c3C)CC2)C1)C(C)C
InChIInChI=1S/C33H37FN8O2/c1-6-42(20(2)3)32(43)27-13-24(34)8-10-29(27)44-31-30(36-19-37-39-31)41-17-23(18-41)33(11-12-33)40(5)16-22-7-9-28-26(21(22)4)14-25(15-35)38-28/h7-10,13-14,19-20,23,38H,6,11-12,16-18H2,1-5H3
InChIKeyPDAPCGCSUKNIES-UHFFFAOYSA-N
XLogP5.44
TPSA114.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 176897764) is 2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC(C2(N(C)Cc3ccc4[nH]c(C#N)cc4c3C)CC2)C1)C(C)C.
What is the InChIKey of 2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The InChIKey is PDAPCGCSUKNIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN8O2/c1-6-42(20(2)3)32(43)27-13-24(34)8-10-29(27)44-31-30(36-19-37-39-31)41-17-23(18-41)33(11-12-33)40(5)16-22-7-9-28-26(21(22)4)14-25(15-35)38-28/h7-10,13-14,19-20,23,38H,6,11-12,16-18H2,1-5H3.
What are the key properties of 2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 596.71 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[1-[(2-cyano-4-methyl-1H-indol-5-yl)methyl-methylamino]cyclopropyl]azetidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 176897764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).