N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine

C33H34ClF2N5O5 — CID 176972606

IUPACN-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine
SMILESC1=COCCO1.CNCc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3C(=O)N3CC(F)(F)C3)cc(C3CC3)n2)c(=O)n(C2CC2)c1
InChIInChI=1S/C29H28ClF2N5O3.C4H6O2/c1-33-12-16-8-23(28(40)37(13-16)20-5-6-20)26(38)35-25-10-18(9-24(34-25)17-2-3-17)21-7-4-19(30)11-22(21)27(39)36-14-29(31,32)15-36;1-2-6-4-3-5-1/h4,7-11,13,17,20,33H,2-3,5-6,12,14-15H2,1H3,(H,34,35,38);1-2H,3-4H2
InChIKeyKIVHPBDVUGURMC-UHFFFAOYSA-N
MW654.11 g/mol
LogP5.34
Rot. Bonds8

About N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine

N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine (PubChem CID 176972606) has the molecular formula C33H34ClF2N5O5 and a molecular weight of 654.11 g/mol. Its IUPAC name is N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine.

Molecular Properties

Compound NameN-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine
PubChem CID176972606
Molecular FormulaC33H34ClF2N5O5
Molecular Weight654.11 g/mol
Exact Mass653.22
IUPAC NameN-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine
SMILESC1=COCCO1.CNCc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3C(=O)N3CC(F)(F)C3)cc(C3CC3)n2)c(=O)n(C2CC2)c1
InChIInChI=1S/C29H28ClF2N5O3.C4H6O2/c1-33-12-16-8-23(28(40)37(13-16)20-5-6-20)26(38)35-25-10-18(9-24(34-25)17-2-3-17)21-7-4-19(30)11-22(21)27(39)36-14-29(31,32)15-36;1-2-6-4-3-5-1/h4,7-11,13,17,20,33H,2-3,5-6,12,14-15H2,1H3,(H,34,35,38);1-2H,3-4H2
InChIKeyKIVHPBDVUGURMC-UHFFFAOYSA-N
XLogP5.34
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.11
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine?
The IUPAC name of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine (CID 176972606) is N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine.
What is the SMILES notation for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine?
The canonical SMILES for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine is C1=COCCO1.CNCc1cc(C(=O)Nc2cc(-c3ccc(Cl)cc3C(=O)N3CC(F)(F)C3)cc(C3CC3)n2)c(=O)n(C2CC2)c1.
What is the InChIKey of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine?
The InChIKey is KIVHPBDVUGURMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N5O3.C4H6O2/c1-33-12-16-8-23(28(40)37(13-16)20-5-6-20)26(38)35-25-10-18(9-24(34-25)17-2-3-17)21-7-4-19(30)11-22(21)27(39)36-14-29(31,32)15-36;1-2-6-4-3-5-1/h4,7-11,13,17,20,33H,2-3,5-6,12,14-15H2,1H3,(H,34,35,38);1-2H,3-4H2.
What are the key properties of N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine?
N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine has a molecular weight of 654.11 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-2-(3,3-difluoroazetidine-1-carbonyl)phenyl]-6-cyclopropyl-2-pyridinyl]-1-cyclopropyl-5-(methylaminomethyl)-2-oxopyridine-3-carboxamide;2,3-dihydro-1,4-dioxine is sourced from PubChem (CID 176972606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).