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

C33H40F2N6O5S — CID 68909663

IUPAC5-[[butyl-[1-[[2-cyclopropyl-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)nc2C2CC2)CC1
InChIInChI=1S/C33H40F2N6O5S/c1-3-4-15-41(33(43)37-29-18-26(32(36)42)27(34)19-28(29)35)24-13-16-40(17-14-24)20-22-7-12-30(38-31(22)21-5-6-21)46-25-10-8-23(9-11-25)39-47(2,44)45/h7-12,18-19,21,24,39H,3-6,13-17,20H2,1-2H3,(H2,36,42)(H,37,43)
InChIKeyXELNRMCDXSNIBS-UHFFFAOYSA-N
MW670.78 g/mol
LogP5.80
Rot. Bonds13

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

5-[[butyl-[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 68909663) has the molecular formula C33H40F2N6O5S and a molecular weight of 670.78 g/mol. Its IUPAC name is 5-[[butyl-[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[butyl-[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
PubChem CID68909663
Molecular FormulaC33H40F2N6O5S
Molecular Weight670.78 g/mol
Exact Mass670.27
IUPAC Name5-[[butyl-[1-[[2-cyclopropyl-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)nc2C2CC2)CC1
InChIInChI=1S/C33H40F2N6O5S/c1-3-4-15-41(33(43)37-29-18-26(32(36)42)27(34)19-28(29)35)24-13-16-40(17-14-24)20-22-7-12-30(38-31(22)21-5-6-21)46-25-10-8-23(9-11-25)39-47(2,44)45/h7-12,18-19,21,24,39H,3-6,13-17,20H2,1-2H3,(H2,36,42)(H,37,43)
InChIKeyXELNRMCDXSNIBS-UHFFFAOYSA-N
XLogP5.80
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.78
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The IUPAC name of 5-[[butyl-[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (CID 68909663) is 5-[[butyl-[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.
What is the SMILES notation for 5-[[butyl-[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The canonical SMILES for 5-[[butyl-[1-[[2-cyclopropyl-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)nc2C2CC2)CC1.
What is the InChIKey of 5-[[butyl-[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The InChIKey is XELNRMCDXSNIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N6O5S/c1-3-4-15-41(33(43)37-29-18-26(32(36)42)27(34)19-28(29)35)24-13-16-40(17-14-24)20-22-7-12-30(38-31(22)21-5-6-21)46-25-10-8-23(9-11-25)39-47(2,44)45/h7-12,18-19,21,24,39H,3-6,13-17,20H2,1-2H3,(H2,36,42)(H,37,43).
What are the key properties of 5-[[butyl-[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
5-[[butyl-[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 670.78 g/mol, XLogP of 5.80, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl-[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 68909663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).