5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide

C34H37N7O5S — CID 57392894

IUPAC5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(C(N)=O)nc4)c4ccccc4)CC3)c(C3CC3)n2)cc1
InChIInChI=1S/C34H37N7O5S/c1-47(44,45)39-25-10-13-29(14-11-25)46-31-16-9-24(32(38-31)23-7-8-23)22-40-19-17-28(18-20-40)41(27-5-3-2-4-6-27)34(43)37-26-12-15-30(33(35)42)36-21-26/h2-6,9-16,21,23,28,39H,7-8,17-20,22H2,1H3,(H2,35,42)(H,37,43)
InChIKeyDRTARUBCBISVIX-UHFFFAOYSA-N
MW655.78 g/mol
LogP5.32
Rot. Bonds11

About 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide

5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide (PubChem CID 57392894) has the molecular formula C34H37N7O5S and a molecular weight of 655.78 g/mol. Its IUPAC name is 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide
PubChem CID57392894
Molecular FormulaC34H37N7O5S
Molecular Weight655.78 g/mol
Exact Mass655.26
IUPAC Name5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(C(N)=O)nc4)c4ccccc4)CC3)c(C3CC3)n2)cc1
InChIInChI=1S/C34H37N7O5S/c1-47(44,45)39-25-10-13-29(14-11-25)46-31-16-9-24(32(38-31)23-7-8-23)22-40-19-17-28(18-20-40)41(27-5-3-2-4-6-27)34(43)37-26-12-15-30(33(35)42)36-21-26/h2-6,9-16,21,23,28,39H,7-8,17-20,22H2,1H3,(H2,35,42)(H,37,43)
InChIKeyDRTARUBCBISVIX-UHFFFAOYSA-N
XLogP5.32
TPSA159.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide (CID 57392894) is 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(C(N)=O)nc4)c4ccccc4)CC3)c(C3CC3)n2)cc1.
What is the InChIKey of 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide?
The InChIKey is DRTARUBCBISVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O5S/c1-47(44,45)39-25-10-13-29(14-11-25)46-31-16-9-24(32(38-31)23-7-8-23)22-40-19-17-28(18-20-40)41(27-5-3-2-4-6-27)34(43)37-26-12-15-30(33(35)42)36-21-26/h2-6,9-16,21,23,28,39H,7-8,17-20,22H2,1H3,(H2,35,42)(H,37,43).
What are the key properties of 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide?
5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide has a molecular weight of 655.78 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[[2-cyclopropyl-6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 57392894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).