2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone

C27H31N5O — CID 123243314

IUPAC2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone
SMILESC#CCN1CCC(CC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCC5)c4)cc23)CC1
InChIInChI=1S/C27H31N5O/c1-2-9-31-12-7-20(8-13-31)15-26(33)27-24-16-22(5-6-25(24)29-30-27)23-14-21(17-28-18-23)19-32-10-3-4-11-32/h1,5-6,14,16-18,20H,3-4,7-13,15,19H2,(H,29,30)
InChIKeyMTSMJKUHGVVSDW-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.14
Rot. Bonds7

About 2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone

2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone (PubChem CID 123243314) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone.

Molecular Properties

Compound Name2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone
PubChem CID123243314
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone
SMILESC#CCN1CCC(CC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCC5)c4)cc23)CC1
InChIInChI=1S/C27H31N5O/c1-2-9-31-12-7-20(8-13-31)15-26(33)27-24-16-22(5-6-25(24)29-30-27)23-14-21(17-28-18-23)19-32-10-3-4-11-32/h1,5-6,14,16-18,20H,3-4,7-13,15,19H2,(H,29,30)
InChIKeyMTSMJKUHGVVSDW-UHFFFAOYSA-N
XLogP4.14
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(1-prop-2-ynylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 118381541
5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(1-prop-2-ynylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 118382048
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381235
3-cyclopentyl-1-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]propan-1-one
CID 123403005
N-cyclohexyl-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118382226
5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(oxan-4-yl)-1H-indazole-3-carboxamide
CID 118381641
N-tert-butyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381544
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[(E)-prop-1-enyl]-1H-indazole-3-carboxamide
CID 166774184
5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-4-yl-1H-indazole-3-carboxamide
CID 89450524
N-cyclopropyl-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381128
N-[4-(cyclopropanecarbonylamino)-3-pyridinyl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89458581
5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide
CID 118382252

Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone?
The IUPAC name of 2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone (CID 123243314) is 2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone.
What is the SMILES notation for 2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone?
The canonical SMILES for 2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone is C#CCN1CCC(CC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCC5)c4)cc23)CC1.
What is the InChIKey of 2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone?
The InChIKey is MTSMJKUHGVVSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-2-9-31-12-7-20(8-13-31)15-26(33)27-24-16-22(5-6-25(24)29-30-27)23-14-21(17-28-18-23)19-32-10-3-4-11-32/h1,5-6,14,16-18,20H,3-4,7-13,15,19H2,(H,29,30).
What are the key properties of 2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone?
2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone has a molecular weight of 441.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-ynylpiperidin-4-yl)-1-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]ethanone is sourced from PubChem (CID 123243314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).