N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

C27H30F4N6O6 — CID 123232735

IUPACN-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESCC1NC(=O)C(C2CCC2)NC(=O)C(C)C(O)C(Cc2c(F)nc(F)c(F)c2F)NC(=O)C1NC(=O)c1ncccc1O
InChIInChI=1S/C27H30F4N6O6/c1-10-21(39)14(9-13-16(28)17(29)23(31)37-22(13)30)34-25(41)18(35-27(43)20-15(38)7-4-8-32-20)11(2)33-26(42)19(36-24(10)40)12-5-3-6-12/h4,7-8,10-12,14,18-19,21,38-39H,3,5-6,9H2,1-2H3,(H,33,42)(H,34,41)(H,35,43)(H,36,40)
InChIKeyYBPJTXFOUIBGFR-UHFFFAOYSA-N
MW610.57 g/mol
LogP0.36
Rot. Bonds5

About N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 123232735) has the molecular formula C27H30F4N6O6 and a molecular weight of 610.57 g/mol. Its IUPAC name is N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID123232735
Molecular FormulaC27H30F4N6O6
Molecular Weight610.57 g/mol
Exact Mass610.22
IUPAC NameN-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESCC1NC(=O)C(C2CCC2)NC(=O)C(C)C(O)C(Cc2c(F)nc(F)c(F)c2F)NC(=O)C1NC(=O)c1ncccc1O
InChIInChI=1S/C27H30F4N6O6/c1-10-21(39)14(9-13-16(28)17(29)23(31)37-22(13)30)34-25(41)18(35-27(43)20-15(38)7-4-8-32-20)11(2)33-26(42)19(36-24(10)40)12-5-3-6-12/h4,7-8,10-12,14,18-19,21,38-39H,3,5-6,9H2,1-2H3,(H,33,42)(H,34,41)(H,35,43)(H,36,40)
InChIKeyYBPJTXFOUIBGFR-UHFFFAOYSA-N
XLogP0.36
TPSA182.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 50.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (CID 123232735) is N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is CC1NC(=O)C(C2CCC2)NC(=O)C(C)C(O)C(Cc2c(F)nc(F)c(F)c2F)NC(=O)C1NC(=O)c1ncccc1O.
What is the InChIKey of N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is YBPJTXFOUIBGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N6O6/c1-10-21(39)14(9-13-16(28)17(29)23(31)37-22(13)30)34-25(41)18(35-27(43)20-15(38)7-4-8-32-20)11(2)33-26(42)19(36-24(10)40)12-5-3-6-12/h4,7-8,10-12,14,18-19,21,38-39H,3,5-6,9H2,1-2H3,(H,33,42)(H,34,41)(H,35,43)(H,36,40).
What are the key properties of N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 610.57 g/mol, XLogP of 0.36, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 123232735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).