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

C23H29F2N3O3 — CID 126572471

IUPACN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-ethoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCCOCC(C)Nc1cc(-c2cc(C)c(=O)n(C)c2)ccc1NC(=O)C1CC(F)(F)C1
InChIInChI=1S/C23H29F2N3O3/c1-5-31-13-15(3)26-20-9-16(17-8-14(2)22(30)28(4)12-17)6-7-19(20)27-21(29)18-10-23(24,25)11-18/h6-9,12,15,18,26H,5,10-11,13H2,1-4H3,(H,27,29)
InChIKeyRSFRECBPFWZVGL-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.18
Rot. Bonds8

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

N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-ethoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 126572471) 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-(1-ethoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-ethoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID126572471
Molecular FormulaC23H29F2N3O3
Molecular Weight433.50 g/mol
Exact Mass433.22
IUPAC NameN-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-ethoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCCOCC(C)Nc1cc(-c2cc(C)c(=O)n(C)c2)ccc1NC(=O)C1CC(F)(F)C1
InChIInChI=1S/C23H29F2N3O3/c1-5-31-13-15(3)26-20-9-16(17-8-14(2)22(30)28(4)12-17)6-7-19(20)27-21(29)18-10-23(24,25)11-18/h6-9,12,15,18,26H,5,10-11,13H2,1-4H3,(H,27,29)
InChIKeyRSFRECBPFWZVGL-UHFFFAOYSA-N
XLogP4.18
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.18
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-ethoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-ethoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide (CID 126572471) is N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-ethoxypropan-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-ethoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-ethoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide is CCOCC(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-ethoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is RSFRECBPFWZVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O3/c1-5-31-13-15(3)26-20-9-16(17-8-14(2)22(30)28(4)12-17)6-7-19(20)27-21(29)18-10-23(24,25)11-18/h6-9,12,15,18,26H,5,10-11,13H2,1-4H3,(H,27,29).
What are the key properties of N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-ethoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide?
N-[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(1-ethoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 433.50 g/mol, XLogP of 4.18, 8 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-ethoxypropan-2-ylamino)phenyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 126572471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).