(2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile

C22H28N6O2 — CID 118450435

IUPAC(2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESCCO[C@H]1C[C@H](C#N)N(C(=O)C2CCN(c3cnccc3-n3cc(C)cn3)CC2)C1
InChIInChI=1S/C22H28N6O2/c1-3-30-19-10-18(11-23)27(15-19)22(29)17-5-8-26(9-6-17)21-13-24-7-4-20(21)28-14-16(2)12-25-28/h4,7,12-14,17-19H,3,5-6,8-10,15H2,1-2H3/t18-,19+/m1/s1
InChIKeyQDSXPEBKJRBIID-MOPGFXCFSA-N
MW408.51 g/mol
LogP2.32
Rot. Bonds5

About (2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile

(2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 118450435) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID118450435
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name(2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESCCO[C@H]1C[C@H](C#N)N(C(=O)C2CCN(c3cnccc3-n3cc(C)cn3)CC2)C1
InChIInChI=1S/C22H28N6O2/c1-3-30-19-10-18(11-23)27(15-19)22(29)17-5-8-26(9-6-17)21-13-24-7-4-20(21)28-14-16(2)12-25-28/h4,7,12-14,17-19H,3,5-6,8-10,15H2,1-2H3/t18-,19+/m1/s1
InChIKeyQDSXPEBKJRBIID-MOPGFXCFSA-N
XLogP2.32
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Cholesterol 24-hydroxylase-IN-1
CID 118450616
1-(4-(4-cyclopropyl-1H-pyrazol-1-yl)pyridin-3-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 118450464
N,N-dimethyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]piperidine-4-carboxamide
CID 118450657
N,N-dimethyl-1-(4-pyrazol-1-yl-3-pyridinyl)piperidine-4-carboxamide
CID 118450716
N,N-dimethyl-1-[4-(3-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carboxamide
CID 118450576
US9963443, Reference Example 4
CID 118450573
US9963443, Reference Example 3
CID 118450643
US9963443, Reference Example 14
CID 118450653
2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-N-pyridin-3-ylacetamide
CID 53565625
2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]-N-pyridin-4-ylacetamide
CID 53579403
9-[(1-Methylpyrazol-4-yl)methyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97392241
(4aR,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402718

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile (CID 118450435) is (2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile is CCO[C@H]1C[C@H](C#N)N(C(=O)C2CCN(c3cnccc3-n3cc(C)cn3)CC2)C1.
What is the InChIKey of (2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is QDSXPEBKJRBIID-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-3-30-19-10-18(11-23)27(15-19)22(29)17-5-8-26(9-6-17)21-13-24-7-4-20(21)28-14-16(2)12-25-28/h4,7,12-14,17-19H,3,5-6,8-10,15H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
(2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 408.51 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-ethoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 118450435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).