N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide

C21H22ClN5O — CID 118204278

IUPACN-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide
SMILESCCC[C@@H](NC(=O)c1ccccn1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIInChI=1S/C21H22ClN5O/c1-3-6-18(27-21(28)19-7-4-5-10-23-19)15-11-17(22)20(25-12-15)26-16-9-8-14(2)24-13-16/h4-5,7-13,18H,3,6H2,1-2H3,(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyHYEZAIIGRMBBII-GOSISDBHSA-N
MW395.89 g/mol
LogP4.85
Rot. Bonds7

About N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide

N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide (PubChem CID 118204278) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide
PubChem CID118204278
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC NameN-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide
SMILESCCC[C@@H](NC(=O)c1ccccn1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1
InChIInChI=1S/C21H22ClN5O/c1-3-6-18(27-21(28)19-7-4-5-10-23-19)15-11-17(22)20(25-12-15)26-16-9-8-14(2)24-13-16/h4-5,7-13,18H,3,6H2,1-2H3,(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyHYEZAIIGRMBBII-GOSISDBHSA-N
XLogP4.85
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide?
The IUPAC name of N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide (CID 118204278) is N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide is CCC[C@@H](NC(=O)c1ccccn1)c1cnc(Nc2ccc(C)nc2)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide?
The InChIKey is HYEZAIIGRMBBII-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-3-6-18(27-21(28)19-7-4-5-10-23-19)15-11-17(22)20(25-12-15)26-16-9-8-14(2)24-13-16/h4-5,7-13,18H,3,6H2,1-2H3,(H,25,26)(H,27,28)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide?
N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]butyl]pyridine-2-carboxamide is sourced from PubChem (CID 118204278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).