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

C22H27F2N3O3 — CID 126572573

IUPACN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCOCC(C)Nc1cc(-c2cc(C)c(=O)n(C)c2)ccc1NC(=O)C1CC(F)(F)C1
InChIInChI=1S/C22H27F2N3O3/c1-13-7-16(11-27(3)21(13)29)15-5-6-18(19(8-15)25-14(2)12-30-4)26-20(28)17-9-22(23,24)10-17/h5-8,11,14,17,25H,9-10,12H2,1-4H3,(H,26,28)
InChIKeyZVLUPYOYEKVVJN-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.79
Rot. Bonds7

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

N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 126572573) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID126572573
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC NameN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCOCC(C)Nc1cc(-c2cc(C)c(=O)n(C)c2)ccc1NC(=O)C1CC(F)(F)C1
InChIInChI=1S/C22H27F2N3O3/c1-13-7-16(11-27(3)21(13)29)15-5-6-18(19(8-15)25-14(2)12-30-4)26-20(28)17-9-22(23,24)10-17/h5-8,11,14,17,25H,9-10,12H2,1-4H3,(H,26,28)
InChIKeyZVLUPYOYEKVVJN-UHFFFAOYSA-N
XLogP3.79
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
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-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide (CID 126572573) is N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide is COCC(C)Nc1cc(-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-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is ZVLUPYOYEKVVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-13-7-16(11-27(3)21(13)29)15-5-6-18(19(8-15)25-14(2)12-30-4)26-20(28)17-9-22(23,24)10-17/h5-8,11,14,17,25H,9-10,12H2,1-4H3,(H,26,28).
What are the key properties of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide?
N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 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-(1-methoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 126572573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).