[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone

C25H25FN6O — CID 170977484

IUPAC[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nn3ccccc23)[C@@H]1CNc1ncc(F)cn1
InChIInChI=1S/C25H25FN6O/c1-17-8-7-12-31(21(17)16-29-25-27-14-19(26)15-28-25)24(33)22-20-11-5-6-13-32(20)30-23(22)18-9-3-2-4-10-18/h2-6,9-11,13-15,17,21H,7-8,12,16H2,1H3,(H,27,28,29)/t17-,21-/m1/s1
InChIKeyXFCCZLZEDWVUHS-DYESRHJHSA-N
MW444.51 g/mol
LogP4.28
Rot. Bonds5

About [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone

[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone (PubChem CID 170977484) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone
PubChem CID170977484
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nn3ccccc23)[C@@H]1CNc1ncc(F)cn1
InChIInChI=1S/C25H25FN6O/c1-17-8-7-12-31(21(17)16-29-25-27-14-19(26)15-28-25)24(33)22-20-11-5-6-13-32(20)30-23(22)18-9-3-2-4-10-18/h2-6,9-11,13-15,17,21H,7-8,12,16H2,1H3,(H,27,28,29)/t17-,21-/m1/s1
InChIKeyXFCCZLZEDWVUHS-DYESRHJHSA-N
XLogP4.28
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone with MolForge

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Related Compounds

[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 123566182
[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]methanone
CID 155383470
[(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 131737159
(4-fluoro-2-methyl-6-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123254433
[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025935
[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 129026055
(3-fluoro-2-methyl-6-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 144902969
deuterium monohydride;5-ethyl-2-[2-[(2R,3R)-3-methylpiperidin-2-yl]ethyl]pyrimidine;[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;2-phenylimidazo[1,2-a]pyridine-3-carboxylic acid;hydroiodide
CID 167537827
[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 129025601
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123703167
(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123301979

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone?
The IUPAC name of [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone (CID 170977484) is [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone.
What is the SMILES notation for [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone?
The canonical SMILES for [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone is C[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nn3ccccc23)[C@@H]1CNc1ncc(F)cn1.
What is the InChIKey of [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone?
The InChIKey is XFCCZLZEDWVUHS-DYESRHJHSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-17-8-7-12-31(21(17)16-29-25-27-14-19(26)15-28-25)24(33)22-20-11-5-6-13-32(20)30-23(22)18-9-3-2-4-10-18/h2-6,9-11,13-15,17,21H,7-8,12,16H2,1H3,(H,27,28,29)/t17-,21-/m1/s1.
What are the key properties of [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone?
[(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone has a molecular weight of 444.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone is sourced from PubChem (CID 170977484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).