N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide

C23H29F2N3O3 — CID 126582873

IUPACN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCOC[C@@H](C)N(C)c1cc(-c2cc(C)c(=O)n(C)c2)ccc1NC(=O)C1CC(F)(F)C1
InChIInChI=1S/C23H29F2N3O3/c1-14-8-17(12-27(3)22(14)30)16-6-7-19(20(9-16)28(4)15(2)13-31-5)26-21(29)18-10-23(24,25)11-18/h6-9,12,15,18H,10-11,13H2,1-5H3,(H,26,29)/t15-/m1/s1
InChIKeyUGGLRWUPDKCOGY-OAHLLOKOSA-N
MW433.50 g/mol
LogP3.82
Rot. Bonds7

About N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide

N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 126582873) has the molecular formula C23H29F2N3O3 and a molecular weight of 433.50 g/mol. Its IUPAC name is N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID126582873
Molecular FormulaC23H29F2N3O3
Molecular Weight433.50 g/mol
Exact Mass433.22
IUPAC NameN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCOC[C@@H](C)N(C)c1cc(-c2cc(C)c(=O)n(C)c2)ccc1NC(=O)C1CC(F)(F)C1
InChIInChI=1S/C23H29F2N3O3/c1-14-8-17(12-27(3)22(14)30)16-6-7-19(20(9-16)28(4)15(2)13-31-5)26-21(29)18-10-23(24,25)11-18/h6-9,12,15,18H,10-11,13H2,1-5H3,(H,26,29)/t15-/m1/s1
InChIKeyUGGLRWUPDKCOGY-OAHLLOKOSA-N
XLogP3.82
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide (CID 126582873) is N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide is COC[C@@H](C)N(C)c1cc(-c2cc(C)c(=O)n(C)c2)ccc1NC(=O)C1CC(F)(F)C1.
What is the InChIKey of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is UGGLRWUPDKCOGY-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H29F2N3O3/c1-14-8-17(12-27(3)22(14)30)16-6-7-19(20(9-16)28(4)15(2)13-31-5)26-21(29)18-10-23(24,25)11-18/h6-9,12,15,18H,10-11,13H2,1-5H3,(H,26,29)/t15-/m1/s1.
What are the key properties of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide?
N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 433.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-[[(2R)-1-methoxypropan-2-yl]-methylamino]phenyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 126582873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).