N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide

C25H24F2N6O3 — CID 178028822

IUPACN-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCCN)c(CO)cc1-2
InChIInChI=1S/C25H24F2N6O3/c1-32-11-18-17-5-13(12-34)16(24(35)29-4-2-3-28)7-20(17)33(23-19(27)6-15(26)9-31-23)10-14-8-30-22(21(14)18)25(32)36/h5-9,11,30,34H,2-4,10,12,28H2,1H3,(H,29,35)
InChIKeyJTGFHKLNZUGCHI-UHFFFAOYSA-N
MW494.50 g/mol
LogP2.43
Rot. Bonds6

About N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide

N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide (PubChem CID 178028822) has the molecular formula C25H24F2N6O3 and a molecular weight of 494.50 g/mol. Its IUPAC name is N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
PubChem CID178028822
Molecular FormulaC25H24F2N6O3
Molecular Weight494.50 g/mol
Exact Mass494.19
IUPAC NameN-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCCN)c(CO)cc1-2
InChIInChI=1S/C25H24F2N6O3/c1-32-11-18-17-5-13(12-34)16(24(35)29-4-2-3-28)7-20(17)33(23-19(27)6-15(26)9-31-23)10-14-8-30-22(21(14)18)25(32)36/h5-9,11,30,34H,2-4,10,12,28H2,1H3,(H,29,35)
InChIKeyJTGFHKLNZUGCHI-UHFFFAOYSA-N
XLogP2.43
TPSA129.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?
The IUPAC name of N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide (CID 178028822) is N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide is Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCCN)c(CO)cc1-2.
What is the InChIKey of N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?
The InChIKey is JTGFHKLNZUGCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3/c1-32-11-18-17-5-13(12-34)16(24(35)29-4-2-3-28)7-20(17)33(23-19(27)6-15(26)9-31-23)10-14-8-30-22(21(14)18)25(32)36/h5-9,11,30,34H,2-4,10,12,28H2,1H3,(H,29,35).
What are the key properties of N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?
N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-8-(3,5-difluoro-2-pyridinyl)-4-(hydroxymethyl)-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide is sourced from PubChem (CID 178028822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).