N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide

C23H24ClN7O2 — CID 21072729

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
SMILESCN1CCCN(c2ncccc2C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C23H24ClN7O2/c1-30-11-4-12-31(14-13-30)21-17(5-2-10-26-21)22(32)28-18-6-3-9-25-20(18)23(33)29-19-8-7-16(24)15-27-19/h2-3,5-10,15H,4,11-14H2,1H3,(H,28,32)(H,27,29,33)
InChIKeyXJYLWPFNNUQPQO-UHFFFAOYSA-N
MW465.95 g/mol
LogP3.17
Rot. Bonds5

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide (PubChem CID 21072729) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
PubChem CID21072729
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
SMILESCN1CCCN(c2ncccc2C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C23H24ClN7O2/c1-30-11-4-12-31(14-13-30)21-17(5-2-10-26-21)22(32)28-18-6-3-9-25-20(18)23(33)29-19-8-7-16(24)15-27-19/h2-3,5-10,15H,4,11-14H2,1H3,(H,28,32)(H,27,29,33)
InChIKeyXJYLWPFNNUQPQO-UHFFFAOYSA-N
XLogP3.17
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide (CID 21072729) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide is CN1CCCN(c2ncccc2C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide?
The InChIKey is XJYLWPFNNUQPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-30-11-4-12-31(14-13-30)21-17(5-2-10-26-21)22(32)28-18-6-3-9-25-20(18)23(33)29-19-8-7-16(24)15-27-19/h2-3,5-10,15H,4,11-14H2,1H3,(H,28,32)(H,27,29,33).
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide has a molecular weight of 465.95 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 21072729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).