N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide

C34H40F2N8O2 — CID 176720251

IUPACN-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide
SMILESCC(C)[C@H](C1CC(NC(=O)C2(F)CC2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3nnccc3C3CC3)C2)C1
InChIInChI=1S/C34H40F2N8O2/c1-20(2)29(22-13-24(14-22)40-32(45)34(36)8-9-34)44-17-33(18-44)10-12-43(16-33)30-31(42-39-19-37-30)46-27-6-5-23(35)15-26(27)28-25(21-3-4-21)7-11-38-41-28/h5-7,11,15,19-22,24,29H,3-4,8-10,12-14,16-18H2,1-2H3,(H,40,45)/t22?,24?,29-/m1/s1
InChIKeyCCDRLWSYROXJDW-IPLQWOKBSA-N
MW630.74 g/mol
LogP5.07
Rot. Bonds10

About N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide

N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 176720251) has the molecular formula C34H40F2N8O2 and a molecular weight of 630.74 g/mol. Its IUPAC name is N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID176720251
Molecular FormulaC34H40F2N8O2
Molecular Weight630.74 g/mol
Exact Mass630.32
IUPAC NameN-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide
SMILESCC(C)[C@H](C1CC(NC(=O)C2(F)CC2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3nnccc3C3CC3)C2)C1
InChIInChI=1S/C34H40F2N8O2/c1-20(2)29(22-13-24(14-22)40-32(45)34(36)8-9-34)44-17-33(18-44)10-12-43(16-33)30-31(42-39-19-37-30)46-27-6-5-23(35)15-26(27)28-25(21-3-4-21)7-11-38-41-28/h5-7,11,15,19-22,24,29H,3-4,8-10,12-14,16-18H2,1-2H3,(H,40,45)/t22?,24?,29-/m1/s1
InChIKeyCCDRLWSYROXJDW-IPLQWOKBSA-N
XLogP5.07
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide (CID 176720251) is N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide is CC(C)[C@H](C1CC(NC(=O)C2(F)CC2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3nnccc3C3CC3)C2)C1.
What is the InChIKey of N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is CCDRLWSYROXJDW-IPLQWOKBSA-N. The full InChI is InChI=1S/C34H40F2N8O2/c1-20(2)29(22-13-24(14-22)40-32(45)34(36)8-9-34)44-17-33(18-44)10-12-43(16-33)30-31(42-39-19-37-30)46-27-6-5-23(35)15-26(27)28-25(21-3-4-21)7-11-38-41-28/h5-7,11,15,19-22,24,29H,3-4,8-10,12-14,16-18H2,1-2H3,(H,40,45)/t22?,24?,29-/m1/s1.
What are the key properties of N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide?
N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 630.74 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-[7-[6-[2-(4-cyclopropylpyridazin-3-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 176720251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).