3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea

C31H31N7O4S — CID 57391127

IUPAC3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(C#N)nc4)c4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C31H31N7O4S/c1-43(40,41)36-24-10-12-29(13-11-24)42-30-14-7-23(20-34-30)22-37-17-15-28(16-18-37)38(27-5-3-2-4-6-27)31(39)35-26-9-8-25(19-32)33-21-26/h2-14,20-21,28,36H,15-18,22H2,1H3,(H,35,39)
InChIKeyRROCGFHTVULPQD-UHFFFAOYSA-N
MW597.70 g/mol
LogP5.22
Rot. Bonds9

About 3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea

3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea (PubChem CID 57391127) has the molecular formula C31H31N7O4S and a molecular weight of 597.70 g/mol. Its IUPAC name is 3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea.

Molecular Properties

Compound Name3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
PubChem CID57391127
Molecular FormulaC31H31N7O4S
Molecular Weight597.70 g/mol
Exact Mass597.22
IUPAC Name3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(C#N)nc4)c4ccccc4)CC3)cn2)cc1
InChIInChI=1S/C31H31N7O4S/c1-43(40,41)36-24-10-12-29(13-11-24)42-30-14-7-23(20-34-30)22-37-17-15-28(16-18-37)38(27-5-3-2-4-6-27)31(39)35-26-9-8-25(19-32)33-21-26/h2-14,20-21,28,36H,15-18,22H2,1H3,(H,35,39)
InChIKeyRROCGFHTVULPQD-UHFFFAOYSA-N
XLogP5.22
TPSA140.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.70
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea?
The IUPAC name of 3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea (CID 57391127) is 3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea.
What is the SMILES notation for 3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea?
The canonical SMILES for 3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(C#N)nc4)c4ccccc4)CC3)cn2)cc1.
What is the InChIKey of 3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea?
The InChIKey is RROCGFHTVULPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O4S/c1-43(40,41)36-24-10-12-29(13-11-24)42-30-14-7-23(20-34-30)22-37-17-15-28(16-18-37)38(27-5-3-2-4-6-27)31(39)35-26-9-8-25(19-32)33-21-26/h2-14,20-21,28,36H,15-18,22H2,1H3,(H,35,39).
What are the key properties of 3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea?
3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea has a molecular weight of 597.70 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyano-3-pyridinyl)-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-1-phenylurea is sourced from PubChem (CID 57391127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).