5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C23H31ClN6O — CID 53322974

IUPAC5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccccn4)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C23H31ClN6O/c1-17-15-29(22-21(24)13-18(14-27-22)23(31)25-2)11-12-30(17)20-6-9-28(10-7-20)16-19-5-3-4-8-26-19/h3-5,8,13-14,17,20H,6-7,9-12,15-16H2,1-2H3,(H,25,31)/t17-/m0/s1
InChIKeyZDFISBSKLYESAY-KRWDZBQOSA-N
MW443.00 g/mol
LogP2.66
Rot. Bonds5

About 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 53322974) has the molecular formula C23H31ClN6O and a molecular weight of 443.00 g/mol. Its IUPAC name is 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID53322974
Molecular FormulaC23H31ClN6O
Molecular Weight443.00 g/mol
Exact Mass442.22
IUPAC Name5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccccn4)CC3)[C@@H](C)C2)c(Cl)c1
InChIInChI=1S/C23H31ClN6O/c1-17-15-29(22-21(24)13-18(14-27-22)23(31)25-2)11-12-30(17)20-6-9-28(10-7-20)16-19-5-3-4-8-26-19/h3-5,8,13-14,17,20H,6-7,9-12,15-16H2,1-2H3,(H,25,31)/t17-/m0/s1
InChIKeyZDFISBSKLYESAY-KRWDZBQOSA-N
XLogP2.66
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.00
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 53322974) is 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccccn4)CC3)[C@@H](C)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is ZDFISBSKLYESAY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31ClN6O/c1-17-15-29(22-21(24)13-18(14-27-22)23(31)25-2)11-12-30(17)20-6-9-28(10-7-20)16-19-5-3-4-8-26-19/h3-5,8,13-14,17,20H,6-7,9-12,15-16H2,1-2H3,(H,25,31)/t17-/m0/s1.
What are the key properties of 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 443.00 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-6-[(3S)-3-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 53322974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).