5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

C30H36F2N6O5S — CID 11541882

IUPAC5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C30H36F2N6O5S/c1-3-4-13-38(30(40)35-27-16-24(29(33)39)25(31)17-26(27)32)22-11-14-37(15-12-22)19-20-5-10-28(34-18-20)43-23-8-6-21(7-9-23)36-44(2,41)42/h5-10,16-18,22,36H,3-4,11-15,19H2,1-2H3,(H2,33,39)(H,35,40)
InChIKeyKIZJMECOQMPZIA-UHFFFAOYSA-N
MW630.72 g/mol
LogP4.92
Rot. Bonds12

About 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 11541882) has the molecular formula C30H36F2N6O5S and a molecular weight of 630.72 g/mol. Its IUPAC name is 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
PubChem CID11541882
Molecular FormulaC30H36F2N6O5S
Molecular Weight630.72 g/mol
Exact Mass630.24
IUPAC Name5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C30H36F2N6O5S/c1-3-4-13-38(30(40)35-27-16-24(29(33)39)25(31)17-26(27)32)22-11-14-37(15-12-22)19-20-5-10-28(34-18-20)43-23-8-6-21(7-9-23)36-44(2,41)42/h5-10,16-18,22,36H,3-4,11-15,19H2,1-2H3,(H2,33,39)(H,35,40)
InChIKeyKIZJMECOQMPZIA-UHFFFAOYSA-N
XLogP4.92
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.72
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The IUPAC name of 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (CID 11541882) is 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.
What is the SMILES notation for 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The canonical SMILES for 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1.
What is the InChIKey of 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The InChIKey is KIZJMECOQMPZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O5S/c1-3-4-13-38(30(40)35-27-16-24(29(33)39)25(31)17-26(27)32)22-11-14-37(15-12-22)19-20-5-10-28(34-18-20)43-23-8-6-21(7-9-23)36-44(2,41)42/h5-10,16-18,22,36H,3-4,11-15,19H2,1-2H3,(H2,33,39)(H,35,40).
What are the key properties of 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 630.72 g/mol, XLogP of 4.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 11541882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).