2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid

C19H21ClN4O2 — CID 69339386

IUPAC2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cnc(NC2CCN(Cc3ccccn3)CC2)c(Cl)c1
InChIInChI=1S/C19H21ClN4O2/c1-13(19(25)26)14-10-17(20)18(22-11-14)23-15-5-8-24(9-6-15)12-16-4-2-3-7-21-16/h2-4,7,10-11,15H,1,5-6,8-9,12H2,(H,22,23)(H,25,26)
InChIKeyVYMWIYKDTFOBOL-UHFFFAOYSA-N
MW372.86 g/mol
LogP3.30
Rot. Bonds6

About 2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid

2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 69339386) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID69339386
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cnc(NC2CCN(Cc3ccccn3)CC2)c(Cl)c1
InChIInChI=1S/C19H21ClN4O2/c1-13(19(25)26)14-10-17(20)18(22-11-14)23-15-5-8-24(9-6-15)12-16-4-2-3-7-21-16/h2-4,7,10-11,15H,1,5-6,8-9,12H2,(H,22,23)(H,25,26)
InChIKeyVYMWIYKDTFOBOL-UHFFFAOYSA-N
XLogP3.30
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid (CID 69339386) is 2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid is C=C(C(=O)O)c1cnc(NC2CCN(Cc3ccccn3)CC2)c(Cl)c1.
What is the InChIKey of 2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is VYMWIYKDTFOBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2/c1-13(19(25)26)14-10-17(20)18(22-11-14)23-15-5-8-24(9-6-15)12-16-4-2-3-7-21-16/h2-4,7,10-11,15H,1,5-6,8-9,12H2,(H,22,23)(H,25,26).
What are the key properties of 2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid?
2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 372.86 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 69339386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).