5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride

C31H38Cl2F2N6O5S — CID 142688826

IUPAC5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride
SMILESCCCCC1CC(NC(=O)Nc2cc(C(=O)NC)c(F)cc2F)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2Cl)nc1.Cl
InChIInChI=1S/C31H37ClF2N6O5S.ClH/c1-4-5-6-22-13-20(37-31(42)38-27-15-23(30(41)35-2)25(33)16-26(27)34)11-12-40(22)18-19-7-10-29(36-17-19)45-28-9-8-21(14-24(28)32)39-46(3,43)44;/h7-10,14-17,20,22,39H,4-6,11-13,18H2,1-3H3,(H,35,41)(H2,37,38,42);1H
InChIKeyZVFSABFLZVDMBJ-UHFFFAOYSA-N
MW715.65 g/mol
LogP6.30
Rot. Bonds12

About 5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride

5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride (PubChem CID 142688826) has the molecular formula C31H38Cl2F2N6O5S and a molecular weight of 715.65 g/mol. Its IUPAC name is 5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride
PubChem CID142688826
Molecular FormulaC31H38Cl2F2N6O5S
Molecular Weight715.65 g/mol
Exact Mass714.20
IUPAC Name5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride
SMILESCCCCC1CC(NC(=O)Nc2cc(C(=O)NC)c(F)cc2F)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2Cl)nc1.Cl
InChIInChI=1S/C31H37ClF2N6O5S.ClH/c1-4-5-6-22-13-20(37-31(42)38-27-15-23(30(41)35-2)25(33)16-26(27)34)11-12-40(22)18-19-7-10-29(36-17-19)45-28-9-8-21(14-24(28)32)39-46(3,43)44;/h7-10,14-17,20,22,39H,4-6,11-13,18H2,1-3H3,(H,35,41)(H2,37,38,42);1H
InChIKeyZVFSABFLZVDMBJ-UHFFFAOYSA-N
XLogP6.30
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.65
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride?
The IUPAC name of 5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride (CID 142688826) is 5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride.
What is the SMILES notation for 5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride?
The canonical SMILES for 5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride is CCCCC1CC(NC(=O)Nc2cc(C(=O)NC)c(F)cc2F)CCN1Cc1ccc(Oc2ccc(NS(C)(=O)=O)cc2Cl)nc1.Cl.
What is the InChIKey of 5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride?
The InChIKey is ZVFSABFLZVDMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF2N6O5S.ClH/c1-4-5-6-22-13-20(37-31(42)38-27-15-23(30(41)35-2)25(33)16-26(27)34)11-12-40(22)18-19-7-10-29(36-17-19)45-28-9-8-21(14-24(28)32)39-46(3,43)44;/h7-10,14-17,20,22,39H,4-6,11-13,18H2,1-3H3,(H,35,41)(H2,37,38,42);1H.
What are the key properties of 5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride?
5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride has a molecular weight of 715.65 g/mol, XLogP of 6.30, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-butyl-1-[[6-[2-chloro-4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluoro-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 142688826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).