[(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone

C23H33FN4O — CID 136507291

IUPAC[(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone
SMILESCCC1(CC)CC(F)CN1C(=O)c1cnn2c1N[C@@H](C1C=CC=CC1)CC2(C)C
InChIInChI=1S/C23H33FN4O/c1-5-23(6-2)12-17(24)15-27(23)21(29)18-14-25-28-20(18)26-19(13-22(28,3)4)16-10-8-7-9-11-16/h7-10,14,16-17,19,26H,5-6,11-13,15H2,1-4H3/t16?,17?,19-/m1/s1
InChIKeyJBDDQCXSULMRMY-FAFZWHIHSA-N
MW400.54 g/mol
LogP4.68
Rot. Bonds4

About [(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone

[(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone (PubChem CID 136507291) has the molecular formula C23H33FN4O and a molecular weight of 400.54 g/mol. Its IUPAC name is [(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone
PubChem CID136507291
Molecular FormulaC23H33FN4O
Molecular Weight400.54 g/mol
Exact Mass400.26
IUPAC Name[(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone
SMILESCCC1(CC)CC(F)CN1C(=O)c1cnn2c1N[C@@H](C1C=CC=CC1)CC2(C)C
InChIInChI=1S/C23H33FN4O/c1-5-23(6-2)12-17(24)15-27(23)21(29)18-14-25-28-20(18)26-19(13-22(28,3)4)16-10-8-7-9-11-16/h7-10,14,16-17,19,26H,5-6,11-13,15H2,1-4H3/t16?,17?,19-/m1/s1
InChIKeyJBDDQCXSULMRMY-FAFZWHIHSA-N
XLogP4.68
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone with MolForge

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Related Compounds

(13E,14E,22R,31S,5S)-35-fluoro-5-methyl-31,32-dihydro-7-aza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(3,1)-pyridina-2(1,2)-pyrrolidinacyclooctaphane-32,8-dione
CID 54670441
(6R,13R)-9-fluoro-13-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione
CID 54670442
6-(cyclopent-2-en-1-ylmethyl)-1-pentan-3-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135410309
US10118930, Example 101
CID 137018280
US10118930, Example 51
CID 137018245
US10118930, Example 83
CID 137018276
US10118930, Example 99
CID 137018285
US10118930, Example 96
CID 137018343
US10118930, Example 321
CID 137018455
US10118930, Example 325
CID 137018531
US10118930, Example 322
CID 137018535
US10118930, Example 77
CID 137018552

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone?
The IUPAC name of [(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone (CID 136507291) is [(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone is CCC1(CC)CC(F)CN1C(=O)c1cnn2c1N[C@@H](C1C=CC=CC1)CC2(C)C.
What is the InChIKey of [(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone?
The InChIKey is JBDDQCXSULMRMY-FAFZWHIHSA-N. The full InChI is InChI=1S/C23H33FN4O/c1-5-23(6-2)12-17(24)15-27(23)21(29)18-14-25-28-20(18)26-19(13-22(28,3)4)16-10-8-7-9-11-16/h7-10,14,16-17,19,26H,5-6,11-13,15H2,1-4H3/t16?,17?,19-/m1/s1.
What are the key properties of [(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone?
[(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone has a molecular weight of 400.54 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2,2-diethyl-4-fluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 136507291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).