2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide

C23H17F2N5O3 — CID 58829372

IUPAC2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cccc5c4OC(F)(F)O5)ccc3C)cnc2n1
InChIInChI=1S/C23H17F2N5O3/c1-12-6-7-15(29-21(31)16-4-3-5-18-19(16)33-23(24,25)32-18)9-17(12)13-8-14-11-28-22(26-2)30-20(14)27-10-13/h3-11H,1-2H3,(H,29,31)(H,26,27,28,30)
InChIKeyJNTLNVLBWJYRIY-UHFFFAOYSA-N
MW449.42 g/mol
LogP4.62
Rot. Bonds4

About 2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide

2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 58829372) has the molecular formula C23H17F2N5O3 and a molecular weight of 449.42 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide
PubChem CID58829372
Molecular FormulaC23H17F2N5O3
Molecular Weight449.42 g/mol
Exact Mass449.13
IUPAC Name2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cccc5c4OC(F)(F)O5)ccc3C)cnc2n1
InChIInChI=1S/C23H17F2N5O3/c1-12-6-7-15(29-21(31)16-4-3-5-18-19(16)33-23(24,25)32-18)9-17(12)13-8-14-11-28-22(26-2)30-20(14)27-10-13/h3-11H,1-2H3,(H,29,31)(H,26,27,28,30)
InChIKeyJNTLNVLBWJYRIY-UHFFFAOYSA-N
XLogP4.62
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of 2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide (CID 58829372) is 2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)c4cccc5c4OC(F)(F)O5)ccc3C)cnc2n1.
What is the InChIKey of 2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is JNTLNVLBWJYRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O3/c1-12-6-7-15(29-21(31)16-4-3-5-18-19(16)33-23(24,25)32-18)9-17(12)13-8-14-11-28-22(26-2)30-20(14)27-10-13/h3-11H,1-2H3,(H,29,31)(H,26,27,28,30).
What are the key properties of 2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide?
2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 449.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 58829372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).