(3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone

C26H26ClN5O — CID 57059389

IUPAC(3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCC(CC2(Cc3cccc(-n4cccn4)n3)C=CC=N2)CC1
InChIInChI=1S/C26H26ClN5O/c27-22-6-1-5-21(17-22)25(33)31-15-9-20(10-16-31)18-26(11-3-12-28-26)19-23-7-2-8-24(30-23)32-14-4-13-29-32/h1-8,11-14,17,20H,9-10,15-16,18-19H2
InChIKeyMPQXMEWWZNHNFV-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.79
Rot. Bonds6

About (3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone

(3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone (PubChem CID 57059389) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone
PubChem CID57059389
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name(3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCC(CC2(Cc3cccc(-n4cccn4)n3)C=CC=N2)CC1
InChIInChI=1S/C26H26ClN5O/c27-22-6-1-5-21(17-22)25(33)31-15-9-20(10-16-31)18-26(11-3-12-28-26)19-23-7-2-8-24(30-23)32-14-4-13-29-32/h1-8,11-14,17,20H,9-10,15-16,18-19H2
InChIKeyMPQXMEWWZNHNFV-UHFFFAOYSA-N
XLogP4.79
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dichlorophenyl)-[4-[[2-[(6-methylsulfanyl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone
CID 57014624
(3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10644061
3-chloro-N-[[1-[(6-pyrazol-1-yl-2-pyridinyl)methyl]piperidin-4-yl]methyl]benzamide
CID 10549489
(3,4-dichlorophenyl)-[3-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10837000
(3-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248550
(3-chlorophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 110869857
(3-chlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551547
1-(6-pyrazol-1-ylpyridine-2-carbonyl)piperidine-4-carboxylic acid
CID 119349450
1-(3-chlorobenzoyl)piperidine-4-carbonitrile
CID 39351559
(3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746304
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 142181487
(3-chlorophenyl)-[4-[5-(pyrazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 59347526

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone (CID 57059389) is (3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCC(CC2(Cc3cccc(-n4cccn4)n3)C=CC=N2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is MPQXMEWWZNHNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c27-22-6-1-5-21(17-22)25(33)31-15-9-20(10-16-31)18-26(11-3-12-28-26)19-23-7-2-8-24(30-23)32-14-4-13-29-32/h1-8,11-14,17,20H,9-10,15-16,18-19H2.
What are the key properties of (3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone?
(3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 459.98 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)methyl]pyrrol-2-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 57059389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).