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

C32H38F2N6O5S — CID 71589926

IUPAC5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
SMILESCc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(CCC2CC2)C(=O)Nc2cc(C(N)=O)c(F)cc2F)CC1
InChIInChI=1S/C32H38F2N6O5S/c1-20-22(5-10-30(36-20)45-25-8-6-23(7-9-25)38-46(2,43)44)19-39-14-12-24(13-15-39)40(16-11-21-3-4-21)32(42)37-29-17-26(31(35)41)27(33)18-28(29)34/h5-10,17-18,21,24,38H,3-4,11-16,19H2,1-2H3,(H2,35,41)(H,37,42)
InChIKeyYHAQJMSHWXPGMY-UHFFFAOYSA-N
MW656.76 g/mol
LogP5.23
Rot. Bonds12

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

5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 71589926) has the molecular formula C32H38F2N6O5S and a molecular weight of 656.76 g/mol. Its IUPAC name is 5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
PubChem CID71589926
Molecular FormulaC32H38F2N6O5S
Molecular Weight656.76 g/mol
Exact Mass656.26
IUPAC Name5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
SMILESCc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(CCC2CC2)C(=O)Nc2cc(C(N)=O)c(F)cc2F)CC1
InChIInChI=1S/C32H38F2N6O5S/c1-20-22(5-10-30(36-20)45-25-8-6-23(7-9-25)38-46(2,43)44)19-39-14-12-24(13-15-39)40(16-11-21-3-4-21)32(42)37-29-17-26(31(35)41)27(33)18-28(29)34/h5-10,17-18,21,24,38H,3-4,11-16,19H2,1-2H3,(H2,35,41)(H,37,42)
InChIKeyYHAQJMSHWXPGMY-UHFFFAOYSA-N
XLogP5.23
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.76
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The IUPAC name of 5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (CID 71589926) is 5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.
What is the SMILES notation for 5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The canonical SMILES for 5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is Cc1nc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1CN1CCC(N(CCC2CC2)C(=O)Nc2cc(C(N)=O)c(F)cc2F)CC1.
What is the InChIKey of 5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The InChIKey is YHAQJMSHWXPGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N6O5S/c1-20-22(5-10-30(36-20)45-25-8-6-23(7-9-25)38-46(2,43)44)19-39-14-12-24(13-15-39)40(16-11-21-3-4-21)32(42)37-29-17-26(31(35)41)27(33)18-28(29)34/h5-10,17-18,21,24,38H,3-4,11-16,19H2,1-2H3,(H2,35,41)(H,37,42).
What are the key properties of 5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 656.76 g/mol, XLogP of 5.23, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyclopropylethyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 71589926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).