6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile

C21H20FN7O — CID 155277257

IUPAC6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(N2CC[C@@H](C(=O)N3N=CC[C@@H]3c3cncc(F)c3)CC23CC3)ncn1
InChIInChI=1S/C21H20FN7O/c22-16-7-15(11-24-12-16)18-1-5-27-29(18)20(30)14-2-6-28(21(9-14)3-4-21)19-8-17(10-23)25-13-26-19/h5,7-8,11-14,18H,1-4,6,9H2/t14-,18-/m1/s1
InChIKeyDWDCUEZIBBOZNM-RDTXWAMCSA-N
MW405.44 g/mol
LogP2.59
Rot. Bonds3

About 6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile

6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile (PubChem CID 155277257) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
PubChem CID155277257
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(N2CC[C@@H](C(=O)N3N=CC[C@@H]3c3cncc(F)c3)CC23CC3)ncn1
InChIInChI=1S/C21H20FN7O/c22-16-7-15(11-24-12-16)18-1-5-27-29(18)20(30)14-2-6-28(21(9-14)3-4-21)19-8-17(10-23)25-13-26-19/h5,7-8,11-14,18H,1-4,6,9H2/t14-,18-/m1/s1
InChIKeyDWDCUEZIBBOZNM-RDTXWAMCSA-N
XLogP2.59
TPSA98.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile (CID 155277257) is 6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile is N#Cc1cc(N2CC[C@@H](C(=O)N3N=CC[C@@H]3c3cncc(F)c3)CC23CC3)ncn1.
What is the InChIKey of 6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile?
The InChIKey is DWDCUEZIBBOZNM-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H20FN7O/c22-16-7-15(11-24-12-16)18-1-5-27-29(18)20(30)14-2-6-28(21(9-14)3-4-21)19-8-17(10-23)25-13-26-19/h5,7-8,11-14,18H,1-4,6,9H2/t14-,18-/m1/s1.
What are the key properties of 6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile?
6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile has a molecular weight of 405.44 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 155277257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).