2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide

C29H22F2N6O5 — CID 71556836

IUPAC2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc5c(c4)OC(F)(F)O5)ccc3C)cn2)c1
InChIInChI=1S/C29H22F2N6O5/c1-3-25(38)34-18-5-4-6-19(12-18)37-28-32-14-21(15-33-28)36-27(40)22-13-20(9-7-16(22)2)35-26(39)17-8-10-23-24(11-17)42-29(30,31)41-23/h3-15H,1H2,2H3,(H,34,38)(H,35,39)(H,36,40)(H,32,33,37)
InChIKeyCQXMBJBTKPJFHJ-UHFFFAOYSA-N
MW572.53 g/mol
LogP5.48
Rot. Bonds8

About 2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide

2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 71556836) has the molecular formula C29H22F2N6O5 and a molecular weight of 572.53 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID71556836
Molecular FormulaC29H22F2N6O5
Molecular Weight572.53 g/mol
Exact Mass572.16
IUPAC Name2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc5c(c4)OC(F)(F)O5)ccc3C)cn2)c1
InChIInChI=1S/C29H22F2N6O5/c1-3-25(38)34-18-5-4-6-19(12-18)37-28-32-14-21(15-33-28)36-27(40)22-13-20(9-7-16(22)2)35-26(39)17-8-10-23-24(11-17)42-29(30,31)41-23/h3-15H,1H2,2H3,(H,34,38)(H,35,39)(H,36,40)(H,32,33,37)
InChIKeyCQXMBJBTKPJFHJ-UHFFFAOYSA-N
XLogP5.48
TPSA143.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.53
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 71556836) is 2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide is C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc5c(c4)OC(F)(F)O5)ccc3C)cn2)c1.
What is the InChIKey of 2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CQXMBJBTKPJFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O5/c1-3-25(38)34-18-5-4-6-19(12-18)37-28-32-14-21(15-33-28)36-27(40)22-13-20(9-7-16(22)2)35-26(39)17-8-10-23-24(11-17)42-29(30,31)41-23/h3-15H,1H2,2H3,(H,34,38)(H,35,39)(H,36,40)(H,32,33,37).
What are the key properties of 2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide?
2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 572.53 g/mol, XLogP of 5.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71556836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).