2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride

C32H36Cl2FN7O5S — CID 66814538

IUPAC2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride
SMILESCc1ccc(NC(=O)N(c2cccc(F)c2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4C(N)=O)nc3)CC2)cn1.Cl.Cl
InChIInChI=1S/C32H34FN7O5S.2ClH/c1-21-6-8-25(19-35-21)37-32(42)40(27-5-3-4-23(33)16-27)26-12-14-39(15-13-26)20-22-7-11-30(36-18-22)45-29-10-9-24(38-46(2,43)44)17-28(29)31(34)41;;/h3-11,16-19,26,38H,12-15,20H2,1-2H3,(H2,34,41)(H,37,42);2*1H
InChIKeyGMBASFNKVQYVSE-UHFFFAOYSA-N
MW720.66 g/mol
LogP5.73
Rot. Bonds10

About 2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride

2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride (PubChem CID 66814538) has the molecular formula C32H36Cl2FN7O5S and a molecular weight of 720.66 g/mol. Its IUPAC name is 2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride.

Molecular Properties

Compound Name2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride
PubChem CID66814538
Molecular FormulaC32H36Cl2FN7O5S
Molecular Weight720.66 g/mol
Exact Mass719.19
IUPAC Name2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride
SMILESCc1ccc(NC(=O)N(c2cccc(F)c2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4C(N)=O)nc3)CC2)cn1.Cl.Cl
InChIInChI=1S/C32H34FN7O5S.2ClH/c1-21-6-8-25(19-35-21)37-32(42)40(27-5-3-4-23(33)16-27)26-12-14-39(15-13-26)20-22-7-11-30(36-18-22)45-29-10-9-24(38-46(2,43)44)17-28(29)31(34)41;;/h3-11,16-19,26,38H,12-15,20H2,1-2H3,(H2,34,41)(H,37,42);2*1H
InChIKeyGMBASFNKVQYVSE-UHFFFAOYSA-N
XLogP5.73
TPSA159.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.66
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride with MolForge

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Related Compounds

2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide;hydrochloride
CID 66813814
1-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea
CID 66814645
1-[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea
CID 66814223
1-[1-[[6-[4-(dimethylsulfamoylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-3-(6-methyl-3-pyridinyl)urea
CID 67334353
3-(4-fluorophenyl)-1-[1-[[6-[4-(methanesulfonamido)-2-methoxyphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea;hydrochloride
CID 66813810
N-[5-[[[1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]-2-fluorophenyl]acetamide
CID 66813823
5-[[(3-fluorophenyl)-[1-[[6-[4-[(sulfinoamino)methyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-methylpyridine
CID 69468614
1-[(3R)-1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]pyrrolidin-3-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea
CID 66814224
3-(3-fluorophenyl)-1-(6-methyl-3-pyridinyl)-1-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]urea
CID 67236517
2-fluoro-3-[[(3-fluorophenyl)-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
CID 71205449
2-(chloromethyl)-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]benzamide
CID 91423804
1-(3-fluorophenyl)-1-[1-[[6-[4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea
CID 24852899

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride?
The IUPAC name of 2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride (CID 66814538) is 2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride.
What is the SMILES notation for 2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride?
The canonical SMILES for 2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride is Cc1ccc(NC(=O)N(c2cccc(F)c2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4C(N)=O)nc3)CC2)cn1.Cl.Cl.
What is the InChIKey of 2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride?
The InChIKey is GMBASFNKVQYVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O5S.2ClH/c1-21-6-8-25(19-35-21)37-32(42)40(27-5-3-4-23(33)16-27)26-12-14-39(15-13-26)20-22-7-11-30(36-18-22)45-29-10-9-24(38-46(2,43)44)17-28(29)31(34)41;;/h3-11,16-19,26,38H,12-15,20H2,1-2H3,(H2,34,41)(H,37,42);2*1H.
What are the key properties of 2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride?
2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride has a molecular weight of 720.66 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-[3-fluoro-N-[(6-methyl-3-pyridinyl)carbamoyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-5-(methanesulfonamido)benzamide;dihydrochloride is sourced from PubChem (CID 66814538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).