N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide

C25H27N7O2S — CID 118234094

IUPACN-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide
SMILESC=CS(=O)(=O)N[C@@H]1CCCC(n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1
InChIInChI=1S/C25H27N7O2S/c1-3-35(33,34)30-23-8-5-9-24(11-23)32-17-22(15-29-32)20-12-26-25(27-13-20)19-7-4-6-18(10-19)21-14-28-31(2)16-21/h3-4,6-7,10,12-17,23-24,30H,1,5,8-9,11H2,2H3/t23-,24?/m1/s1
InChIKeySUBMVQRKNGQMBM-MIHMCVIASA-N
MW489.61 g/mol
LogP3.95
Rot. Bonds7

About N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide

N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide (PubChem CID 118234094) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide
PubChem CID118234094
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC NameN-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide
SMILESC=CS(=O)(=O)N[C@@H]1CCCC(n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1
InChIInChI=1S/C25H27N7O2S/c1-3-35(33,34)30-23-8-5-9-24(11-23)32-17-22(15-29-32)20-12-26-25(27-13-20)19-7-4-6-18(10-19)21-14-28-31(2)16-21/h3-4,6-7,10,12-17,23-24,30H,1,5,8-9,11H2,2H3/t23-,24?/m1/s1
InChIKeySUBMVQRKNGQMBM-MIHMCVIASA-N
XLogP3.95
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide?
The IUPAC name of N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide (CID 118234094) is N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide.
What is the SMILES notation for N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide?
The canonical SMILES for N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide is C=CS(=O)(=O)N[C@@H]1CCCC(n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1.
What is the InChIKey of N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide?
The InChIKey is SUBMVQRKNGQMBM-MIHMCVIASA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-3-35(33,34)30-23-8-5-9-24(11-23)32-17-22(15-29-32)20-12-26-25(27-13-20)19-7-4-6-18(10-19)21-14-28-31(2)16-21/h3-4,6-7,10,12-17,23-24,30H,1,5,8-9,11H2,2H3/t23-,24?/m1/s1.
What are the key properties of N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide?
N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide has a molecular weight of 489.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]ethenesulfonamide is sourced from PubChem (CID 118234094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).