[1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone

C21H28ClN5O2 — CID 118450454

IUPAC[1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(O)[C@H]1CCCN1C(=O)C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1
InChIInChI=1S/C21H28ClN5O2/c1-21(2,29)19-4-3-9-26(19)20(28)15-6-10-25(11-7-15)18-13-23-8-5-17(18)27-14-16(22)12-24-27/h5,8,12-15,19,29H,3-4,6-7,9-11H2,1-2H3/t19-/m1/s1
InChIKeyQJHCYRQEUASMED-LJQANCHMSA-N
MW417.94 g/mol
LogP2.90
Rot. Bonds4

About [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone

[1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 118450454) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
PubChem CID118450454
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name[1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(O)[C@H]1CCCN1C(=O)C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1
InChIInChI=1S/C21H28ClN5O2/c1-21(2,29)19-4-3-9-26(19)20(28)15-6-10-25(11-7-15)18-13-23-8-5-17(18)27-14-16(22)12-24-27/h5,8,12-15,19,29H,3-4,6-7,9-11H2,1-2H3/t19-/m1/s1
InChIKeyQJHCYRQEUASMED-LJQANCHMSA-N
XLogP2.90
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone (CID 118450454) is [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone is CC(C)(O)[C@H]1CCCN1C(=O)C1CCN(c2cnccc2-n2cc(Cl)cn2)CC1.
What is the InChIKey of [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is QJHCYRQEUASMED-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-21(2,29)19-4-3-9-26(19)20(28)15-6-10-25(11-7-15)18-13-23-8-5-17(18)27-14-16(22)12-24-27/h5,8,12-15,19,29H,3-4,6-7,9-11H2,1-2H3/t19-/m1/s1.
What are the key properties of [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
[1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 417.94 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-chloropyrazol-1-yl)-3-pyridinyl]piperidin-4-yl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118450454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).