[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone

C25H25FN6O — CID 92617844

IUPAC[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
SMILESCc1ccc2[nH]nc(C(=O)N3CCC[C@H]3c3nc(N(C)C)ncc3-c3cccc(F)c3)c2c1
InChIInChI=1S/C25H25FN6O/c1-15-9-10-20-18(12-15)23(30-29-20)24(33)32-11-5-8-21(32)22-19(14-27-25(28-22)31(2)3)16-6-4-7-17(26)13-16/h4,6-7,9-10,12-14,21H,5,8,11H2,1-3H3,(H,29,30)/t21-/m0/s1
InChIKeyDIUKVAWTACAOHO-NRFANRHFSA-N
MW444.51 g/mol
LogP4.51
Rot. Bonds4

About [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone

[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone (PubChem CID 92617844) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
PubChem CID92617844
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
SMILESCc1ccc2[nH]nc(C(=O)N3CCC[C@H]3c3nc(N(C)C)ncc3-c3cccc(F)c3)c2c1
InChIInChI=1S/C25H25FN6O/c1-15-9-10-20-18(12-15)23(30-29-20)24(33)32-11-5-8-21(32)22-19(14-27-25(28-22)31(2)3)16-6-4-7-17(26)13-16/h4,6-7,9-10,12-14,21H,5,8,11H2,1-3H3,(H,29,30)/t21-/m0/s1
InChIKeyDIUKVAWTACAOHO-NRFANRHFSA-N
XLogP4.51
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 92617846
[(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
[(2R)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 92618144
[2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone
CID 110151354
[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone
CID 124971180
1-[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 92616354
[2-(4-fluorophenyl)piperidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 70742188
[4-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92618201
[(2R)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 92616367
[(2R)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92616329
1-[(2R)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 92617999
[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-phenylmethanone
CID 95814883

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone?
The IUPAC name of [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone (CID 92617844) is [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone?
The canonical SMILES for [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone is Cc1ccc2[nH]nc(C(=O)N3CCC[C@H]3c3nc(N(C)C)ncc3-c3cccc(F)c3)c2c1.
What is the InChIKey of [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone?
The InChIKey is DIUKVAWTACAOHO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-15-9-10-20-18(12-15)23(30-29-20)24(33)32-11-5-8-21(32)22-19(14-27-25(28-22)31(2)3)16-6-4-7-17(26)13-16/h4,6-7,9-10,12-14,21H,5,8,11H2,1-3H3,(H,29,30)/t21-/m0/s1.
What are the key properties of [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone?
[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone has a molecular weight of 444.51 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone is sourced from PubChem (CID 92617844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).