N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride

C21H25Cl4N5O3 — CID 23088716

IUPACN-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride
SMILESCNC1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3cccnc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H22ClN5O3.3ClH/c1-23-14-7-4-12(5-8-14)20(28)27-18-17-15(3-2-10-24-17)30-19(18)21(29)26-16-9-6-13(22)11-25-16;;;/h2-3,6,9-12,14,23H,4-5,7-8H2,1H3,(H,27,28)(H,25,26,29);3*1H
InChIKeyYSLSAKKBOHWMSV-UHFFFAOYSA-N
MW537.28 g/mol
LogP5.11
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride

N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride (PubChem CID 23088716) has the molecular formula C21H25Cl4N5O3 and a molecular weight of 537.28 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride
PubChem CID23088716
Molecular FormulaC21H25Cl4N5O3
Molecular Weight537.28 g/mol
Exact Mass535.07
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride
SMILESCNC1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3cccnc23)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H22ClN5O3.3ClH/c1-23-14-7-4-12(5-8-14)20(28)27-18-17-15(3-2-10-24-17)30-19(18)21(29)26-16-9-6-13(22)11-25-16;;;/h2-3,6,9-12,14,23H,4-5,7-8H2,1H3,(H,27,28)(H,25,26,29);3*1H
InChIKeyYSLSAKKBOHWMSV-UHFFFAOYSA-N
XLogP5.11
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.28
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-pyridinyl)-3-[[4-(3-oxomorpholin-4-yl)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;molecular hydrogen
CID 159376707
N-(5-chloro-2-pyridinyl)-5-[(2-hydroxyacetyl)amino]-3-[[4-(methylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide
CID 142811992
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]piperidine-4-carboxamide
CID 23062699
N-(5-chloro-2-pyridinyl)-3-[[2-(4-pyrrolidin-1-ylcyclohexyl)acetyl]amino]furo[3,2-b]pyridine-2-carboxamide
CID 163779769
6-acetamido-N-(5-chloro-2-pyridinyl)-3-[(4-pyrrolidin-1-ylcyclohexanecarbonyl)amino]furo[3,2-b]pyridine-2-carboxamide
CID 10098337
3-[[4-[acetyl(propan-2-yl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)-1-benzofuran-2-carboxamide
CID 23062669
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 10289015
6-acetamido-N-(5-chloro-2-pyridinyl)-3-[[(1S)-4-pyrrolidin-1-ylcycloheptanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide
CID 142922485
5-amino-N-(5-chloro-2-pyridinyl)-3-[[4-(dimethylamino)cyclohexanecarbonyl]amino]-1-benzofuran-2-carboxamide;dihydrochloride
CID 23062731
tert-butyl 2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetate;2-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-1-benzofuran-3-yl]carbamoyl]cyclohexyl]-methylamino]acetic acid;dihydrochloride
CID 158398433
2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(3-oxomorpholin-4-yl)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-5-carboxylic acid
CID 10392551
methyl 2-[(5-chloro-2-pyridinyl)carbamoyl]-3-[[4-(3-oxomorpholin-4-yl)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-6-carboxylate
CID 10415296

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride (CID 23088716) is N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride is CNC1CCC(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)oc3cccnc23)CC1.Cl.Cl.Cl.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride?
The InChIKey is YSLSAKKBOHWMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3.3ClH/c1-23-14-7-4-12(5-8-14)20(28)27-18-17-15(3-2-10-24-17)30-19(18)21(29)26-16-9-6-13(22)11-25-16;;;/h2-3,6,9-12,14,23H,4-5,7-8H2,1H3,(H,27,28)(H,25,26,29);3*1H.
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride?
N-(5-chloro-2-pyridinyl)-3-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride has a molecular weight of 537.28 g/mol, XLogP of 5.11, 5 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-[[4-(methylamino)cyclohexanecarbonyl]amino]furo[3,2-b]pyridine-2-carboxamide;trihydrochloride is sourced from PubChem (CID 23088716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).