[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C25H29FN6O — CID 92617388

IUPAC[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3n[nH]c4c3CCCC4)C2)n1
InChIInChI=1S/C25H29FN6O/c1-31(2)25-27-14-20(16-9-11-18(26)12-10-16)22(28-25)17-6-5-13-32(15-17)24(33)23-19-7-3-4-8-21(19)29-30-23/h9-12,14,17H,3-8,13,15H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyUSSKBTISDGCGNA-QGZVFWFLSA-N
MW448.55 g/mol
LogP3.97
Rot. Bonds4

About [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 92617388) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID92617388
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3n[nH]c4c3CCCC4)C2)n1
InChIInChI=1S/C25H29FN6O/c1-31(2)25-27-14-20(16-9-11-18(26)12-10-16)22(28-25)17-6-5-13-32(15-17)24(33)23-19-7-3-4-8-21(19)29-30-23/h9-12,14,17H,3-8,13,15H2,1-2H3,(H,29,30)/t17-/m1/s1
InChIKeyUSSKBTISDGCGNA-QGZVFWFLSA-N
XLogP3.97
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92618201
cyclopentyl-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110266500
[(3R)-3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 125010830
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 92617549
[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110266569
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 129458605
[(3S)-3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126424495
[3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 122131096
[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124966908
[3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 110266511
[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 92617710
1-[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617358

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 92617388) is [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3n[nH]c4c3CCCC4)C2)n1.
What is the InChIKey of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is USSKBTISDGCGNA-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-31(2)25-27-14-20(16-9-11-18(26)12-10-16)22(28-25)17-6-5-13-32(15-17)24(33)23-19-7-3-4-8-21(19)29-30-23/h9-12,14,17H,3-8,13,15H2,1-2H3,(H,29,30)/t17-/m1/s1.
What are the key properties of [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 448.55 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 92617388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).