4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

C21H19F2N7O2 — CID 146443127

IUPAC4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESN#Cc1cncc2c1OCCN(C(=O)C1CCN(c3ccnc4ccnn34)CC1(F)F)C2
InChIInChI=1S/C21H19F2N7O2/c22-21(23)13-29(18-2-4-26-17-1-5-27-30(17)18)6-3-16(21)20(31)28-7-8-32-19-14(9-24)10-25-11-15(19)12-28/h1-2,4-5,10-11,16H,3,6-8,12-13H2
InChIKeyMEVGSLGAMUGZKU-UHFFFAOYSA-N
MW439.43 g/mol
LogP1.88
Rot. Bonds2

About 4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile

4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (PubChem CID 146443127) has the molecular formula C21H19F2N7O2 and a molecular weight of 439.43 g/mol. Its IUPAC name is 4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
PubChem CID146443127
Molecular FormulaC21H19F2N7O2
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile
SMILESN#Cc1cncc2c1OCCN(C(=O)C1CCN(c3ccnc4ccnn34)CC1(F)F)C2
InChIInChI=1S/C21H19F2N7O2/c22-21(23)13-29(18-2-4-26-17-1-5-27-30(17)18)6-3-16(21)20(31)28-7-8-32-19-14(9-24)10-25-11-15(19)12-28/h1-2,4-5,10-11,16H,3,6-8,12-13H2
InChIKeyMEVGSLGAMUGZKU-UHFFFAOYSA-N
XLogP1.88
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The IUPAC name of 4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile (CID 146443127) is 4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile.
What is the SMILES notation for 4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The canonical SMILES for 4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is N#Cc1cncc2c1OCCN(C(=O)C1CCN(c3ccnc4ccnn34)CC1(F)F)C2.
What is the InChIKey of 4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
The InChIKey is MEVGSLGAMUGZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O2/c22-21(23)13-29(18-2-4-26-17-1-5-27-30(17)18)6-3-16(21)20(31)28-7-8-32-19-14(9-24)10-25-11-15(19)12-28/h1-2,4-5,10-11,16H,3,6-8,12-13H2.
What are the key properties of 4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile?
4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile has a molecular weight of 439.43 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-4-carbonyl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepine-9-carbonitrile is sourced from PubChem (CID 146443127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).