N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane

C29H38F4N6 — CID 170642924

IUPACN-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane
SMILESCC(C)=Nc1ccc(-c2ccn3nc(NC4CCN(C5CCC5)CC4(F)F)nc(C)c23)cc1C.CCC(F)F
InChIInChI=1S/C26H32F2N6.C3H6F2/c1-16(2)29-22-9-8-19(14-17(22)3)21-10-13-34-24(21)18(4)30-25(32-34)31-23-11-12-33(15-26(23,27)28)20-6-5-7-20;1-2-3(4)5/h8-10,13-14,20,23H,5-7,11-12,15H2,1-4H3,(H,31,32);3H,2H2,1H3
InChIKeyZORRBNDMJAOKOB-UHFFFAOYSA-N
MW546.66 g/mol
LogP7.46
Rot. Bonds6

About N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane

N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane (PubChem CID 170642924) has the molecular formula C29H38F4N6 and a molecular weight of 546.66 g/mol. Its IUPAC name is N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane.

Molecular Properties

Compound NameN-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane
PubChem CID170642924
Molecular FormulaC29H38F4N6
Molecular Weight546.66 g/mol
Exact Mass546.31
IUPAC NameN-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane
SMILESCC(C)=Nc1ccc(-c2ccn3nc(NC4CCN(C5CCC5)CC4(F)F)nc(C)c23)cc1C.CCC(F)F
InChIInChI=1S/C26H32F2N6.C3H6F2/c1-16(2)29-22-9-8-19(14-17(22)3)21-10-13-34-24(21)18(4)30-25(32-34)31-23-11-12-33(15-26(23,27)28)20-6-5-7-20;1-2-3(4)5/h8-10,13-14,20,23H,5-7,11-12,15H2,1-4H3,(H,31,32);3H,2H2,1H3
InChIKeyZORRBNDMJAOKOB-UHFFFAOYSA-N
XLogP7.46
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane?
The IUPAC name of N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane (CID 170642924) is N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane.
What is the SMILES notation for N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane?
The canonical SMILES for N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane is CC(C)=Nc1ccc(-c2ccn3nc(NC4CCN(C5CCC5)CC4(F)F)nc(C)c23)cc1C.CCC(F)F.
What is the InChIKey of N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane?
The InChIKey is ZORRBNDMJAOKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6.C3H6F2/c1-16(2)29-22-9-8-19(14-17(22)3)21-10-13-34-24(21)18(4)30-25(32-34)31-23-11-12-33(15-26(23,27)28)20-6-5-7-20;1-2-3(4)5/h8-10,13-14,20,23H,5-7,11-12,15H2,1-4H3,(H,31,32);3H,2H2,1H3.
What are the key properties of N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane?
N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane has a molecular weight of 546.66 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-5-[3-methyl-4-(propan-2-ylideneamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;1,1-difluoropropane is sourced from PubChem (CID 170642924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).