(2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide

C23H28N6O — CID 100841669

IUPAC(2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)[C@H](C)N1CCC[C@@H](c2ccncn2)C1
InChIInChI=1S/C23H28N6O/c1-16-22(17(2)29(27-16)20-9-5-4-6-10-20)26-23(30)18(3)28-13-7-8-19(14-28)21-11-12-24-15-25-21/h4-6,9-12,15,18-19H,7-8,13-14H2,1-3H3,(H,26,30)/t18-,19+/m0/s1
InChIKeyDUUUXLBPBDAPAZ-RBUKOAKNSA-N
MW404.52 g/mol
LogP3.49
Rot. Bonds5

About (2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide

(2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide (PubChem CID 100841669) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is (2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide
PubChem CID100841669
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name(2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)[C@H](C)N1CCC[C@@H](c2ccncn2)C1
InChIInChI=1S/C23H28N6O/c1-16-22(17(2)29(27-16)20-9-5-4-6-10-20)26-23(30)18(3)28-13-7-8-19(14-28)21-11-12-24-15-25-21/h4-6,9-12,15,18-19H,7-8,13-14H2,1-3H3,(H,26,30)/t18-,19+/m0/s1
InChIKeyDUUUXLBPBDAPAZ-RBUKOAKNSA-N
XLogP3.49
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide
CID 100841668
(2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-methyl-4-oxopiperidin-1-yl]propanamide
CID 100626167
2-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 47002122
2-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide
CID 71926954
(2R)-2-[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-benzylpropanamide
CID 100625483
2-(4-phenylpiperazin-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17395059
2-[(1S)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136680674
(3S)-N-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-3-pyrimidin-4-ylpiperidine-1-carboxamide
CID 125168484
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-morpholin-4-ylpiperidine-1-carboxamide
CID 45237197
2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one
CID 131901880
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557147
(2R)-2-[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-N-(4-chlorophenyl)propanamide
CID 100718408

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide (CID 100841669) is (2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@H](C)N1CCC[C@@H](c2ccncn2)C1.
What is the InChIKey of (2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide?
The InChIKey is DUUUXLBPBDAPAZ-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H28N6O/c1-16-22(17(2)29(27-16)20-9-5-4-6-10-20)26-23(30)18(3)28-13-7-8-19(14-28)21-11-12-24-15-25-21/h4-6,9-12,15,18-19H,7-8,13-14H2,1-3H3,(H,26,30)/t18-,19+/m0/s1.
What are the key properties of (2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide?
(2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide has a molecular weight of 404.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propanamide is sourced from PubChem (CID 100841669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).