5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H19F3N6O3 — CID 155058341

IUPAC5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2c(F)c(F)cc3c2OCCO3)nc2c(C(=O)NC[C@@H](C)F)cnn12
InChIInChI=1S/C19H19F3N6O3/c1-9(20)7-24-19(29)10-8-25-28-14(23-2)6-13(27-18(10)28)26-16-15(22)11(21)5-12-17(16)31-4-3-30-12/h5-6,8-9,23H,3-4,7H2,1-2H3,(H,24,29)(H,26,27)/t9-/m1/s1
InChIKeyHDNOYBJOJQQVET-SECBINFHSA-N
MW436.39 g/mol
LogP2.65
Rot. Bonds6

About 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155058341) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID155058341
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2c(F)c(F)cc3c2OCCO3)nc2c(C(=O)NC[C@@H](C)F)cnn12
InChIInChI=1S/C19H19F3N6O3/c1-9(20)7-24-19(29)10-8-25-28-14(23-2)6-13(27-18(10)28)26-16-15(22)11(21)5-12-17(16)31-4-3-30-12/h5-6,8-9,23H,3-4,7H2,1-2H3,(H,24,29)(H,26,27)/t9-/m1/s1
InChIKeyHDNOYBJOJQQVET-SECBINFHSA-N
XLogP2.65
TPSA101.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155058341) is 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2c(F)c(F)cc3c2OCCO3)nc2c(C(=O)NC[C@@H](C)F)cnn12.
What is the InChIKey of 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HDNOYBJOJQQVET-SECBINFHSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c1-9(20)7-24-19(29)10-8-25-28-14(23-2)6-13(27-18(10)28)26-16-15(22)11(21)5-12-17(16)31-4-3-30-12/h5-6,8-9,23H,3-4,7H2,1-2H3,(H,24,29)(H,26,27)/t9-/m1/s1.
What are the key properties of 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 436.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-[(2R)-2-fluoropropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155058341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).