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

C21H26N6O2 — CID 118450747

IUPAC(2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESCO[C@@H]1C[C@H](C#N)N(C(=O)C2CCN(c3cnccc3-n3cc(C)cn3)CC2)C1
InChIInChI=1S/C21H26N6O2/c1-15-11-24-27(13-15)19-3-6-23-12-20(19)25-7-4-16(5-8-25)21(28)26-14-18(29-2)9-17(26)10-22/h3,6,11-13,16-18H,4-5,7-9,14H2,1-2H3/t17-,18-/m1/s1
InChIKeyHGTAHMVJRPNHOA-QZTJIDSGSA-N
MW394.48 g/mol
LogP1.93
Rot. Bonds4

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

(2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 118450747) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID118450747
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile
SMILESCO[C@@H]1C[C@H](C#N)N(C(=O)C2CCN(c3cnccc3-n3cc(C)cn3)CC2)C1
InChIInChI=1S/C21H26N6O2/c1-15-11-24-27(13-15)19-3-6-23-12-20(19)25-7-4-16(5-8-25)21(28)26-14-18(29-2)9-17(26)10-22/h3,6,11-13,16-18H,4-5,7-9,14H2,1-2H3/t17-,18-/m1/s1
InChIKeyHGTAHMVJRPNHOA-QZTJIDSGSA-N
XLogP1.93
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.93
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
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
(3aS,7aS)-5-(1-methylpyrazol-4-yl)-2-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403176

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile (CID 118450747) is (2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile is CO[C@@H]1C[C@H](C#N)N(C(=O)C2CCN(c3cnccc3-n3cc(C)cn3)CC2)C1.
What is the InChIKey of (2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is HGTAHMVJRPNHOA-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-15-11-24-27(13-15)19-3-6-23-12-20(19)25-7-4-16(5-8-25)21(28)26-14-18(29-2)9-17(26)10-22/h3,6,11-13,16-18H,4-5,7-9,14H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile?
(2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 394.48 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-methoxy-1-[1-[4-(4-methylpyrazol-1-yl)-3-pyridinyl]piperidine-4-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 118450747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).