N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride

C27H31Cl2N5O3 — CID 68836303

IUPACN-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride
SMILESCC(C)c1ccc(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)c(OCC2CCCNC2)c1.Cl
InChIInChI=1S/C27H30ClN5O3.ClH/c1-17(2)19-7-9-21(23(13-19)36-16-18-5-3-11-29-14-18)26(34)32-22-6-4-12-30-25(22)27(35)33-24-10-8-20(28)15-31-24;/h4,6-10,12-13,15,17-18,29H,3,5,11,14,16H2,1-2H3,(H,32,34)(H,31,33,35);1H
InChIKeyYBTJVRCIRQUBES-UHFFFAOYSA-N
MW544.48 g/mol
LogP5.56
Rot. Bonds8

About N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride

N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride (PubChem CID 68836303) has the molecular formula C27H31Cl2N5O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride
PubChem CID68836303
Molecular FormulaC27H31Cl2N5O3
Molecular Weight544.48 g/mol
Exact Mass543.18
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride
SMILESCC(C)c1ccc(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)c(OCC2CCCNC2)c1.Cl
InChIInChI=1S/C27H30ClN5O3.ClH/c1-17(2)19-7-9-21(23(13-19)36-16-18-5-3-11-29-14-18)26(34)32-22-6-4-12-30-25(22)27(35)33-24-10-8-20(28)15-31-24;/h4,6-10,12-13,15,17-18,29H,3,5,11,14,16H2,1-2H3,(H,32,34)(H,31,33,35);1H
InChIKeyYBTJVRCIRQUBES-UHFFFAOYSA-N
XLogP5.56
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.48
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 68570681
N-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanyl-2-piperidin-4-yloxybenzoyl)amino]pyridine-2-carboxamide
CID 11620252
4-(2-aminoethyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-piperidin-3-yloxybenzamide
CID 69351524
N-(5-chloro-2-pyridinyl)-3-[[2-[(2R)-2-methyl-3-propan-2-yliminopropoxy]-4-methylsulfonylbenzoyl]amino]pyridine-2-carboxamide
CID 68982627
(3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine
CID 28750110
2-(4-chlorophenoxy)-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
CID 68598055
2-(3-bromopropyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-propan-2-ylbenzamide
CID 68530719
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-2-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 21072729
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-6-(1,4-diazepan-1-yl)pyridazine-3-carboxamide
CID 21072732
2-(piperidin-3-ylmethoxy)pyridine-3-carboxamide
CID 55065117
N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]pyridine-2-carboxamide
CID 11475123
3-[[6-(4-aminocyclohexyl)oxy-4-methyl-5-sulfonylcyclohexa-1,3-diene-1-carbonyl]amino]-N-(5-chloro-2-pyridinyl)pyridine-2-carboxamide;hydrochloride
CID 87645504

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride (CID 68836303) is N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride is CC(C)c1ccc(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)c(OCC2CCCNC2)c1.Cl.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride?
The InChIKey is YBTJVRCIRQUBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3.ClH/c1-17(2)19-7-9-21(23(13-19)36-16-18-5-3-11-29-14-18)26(34)32-22-6-4-12-30-25(22)27(35)33-24-10-8-20(28)15-31-24;/h4,6-10,12-13,15,17-18,29H,3,5,11,14,16H2,1-2H3,(H,32,34)(H,31,33,35);1H.
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride?
N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride has a molecular weight of 544.48 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-[[2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzoyl]amino]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 68836303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).