1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C26H33N5O6S — CID 42605549

IUPAC1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(C)c1[nH]nc(O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C26H33N5O6S/c1-14(2)20-18(24(31-30-20)37-25-23(35)22(34)21(33)19(13-32)38-25)10-15-5-7-17(8-6-15)29-26(36)28-12-16-4-3-9-27-11-16/h3-9,11,14,19,21-23,25,32-35H,10,12-13H2,1-2H3,(H,30,31)(H2,28,29,36)/t19-,21-,22+,23-,25-/m1/s1
InChIKeyZETVQWVNTQCXOQ-FGBFUVBKSA-N
MW543.65 g/mol
LogP1.74
Rot. Bonds9

About 1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 42605549) has the molecular formula C26H33N5O6S and a molecular weight of 543.65 g/mol. Its IUPAC name is 1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID42605549
Molecular FormulaC26H33N5O6S
Molecular Weight543.65 g/mol
Exact Mass543.22
IUPAC Name1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(C)c1[nH]nc(O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C26H33N5O6S/c1-14(2)20-18(24(31-30-20)37-25-23(35)22(34)21(33)19(13-32)38-25)10-15-5-7-17(8-6-15)29-26(36)28-12-16-4-3-9-27-11-16/h3-9,11,14,19,21-23,25,32-35H,10,12-13H2,1-2H3,(H,30,31)(H2,28,29,36)/t19-,21-,22+,23-,25-/m1/s1
InChIKeyZETVQWVNTQCXOQ-FGBFUVBKSA-N
XLogP1.74
TPSA172.85 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 51.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-[4-(pyridin-3-ylmethyl)phenyl]urea
CID 156824740
(2R,3S,5R,6R)-2-(hydroxymethyl)-6-[[4-[[2-methyl-4-(2-phenylmethoxyethoxy)phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]thiane-3,4,5-triol
CID 23651857
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 5217676
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
N,N-diethyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 52541173
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
1-[3-[1-(methylamino)ethyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 61340343
N-[4-(pyridin-3-ylmethylcarbamoylamino)anilino]formamide
CID 91704077

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 42605549) is 1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea is CC(C)c1[nH]nc(O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is ZETVQWVNTQCXOQ-FGBFUVBKSA-N. The full InChI is InChI=1S/C26H33N5O6S/c1-14(2)20-18(24(31-30-20)37-25-23(35)22(34)21(33)19(13-32)38-25)10-15-5-7-17(8-6-15)29-26(36)28-12-16-4-3-9-27-11-16/h3-9,11,14,19,21-23,25,32-35H,10,12-13H2,1-2H3,(H,30,31)(H2,28,29,36)/t19-,21-,22+,23-,25-/m1/s1.
What are the key properties of 1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 543.65 g/mol, XLogP of 1.74, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-propan-2-yl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 42605549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).