N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide

C22H27F2N5O3S — CID 53250658

IUPACN-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)NCC(O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H27F2N5O3S/c1-29(22-17-8-9-25-21(17)26-13-27-22)16-5-2-14(3-6-16)12-33(31,32)28-11-20(30)15-4-7-18(23)19(24)10-15/h4,7-10,13-14,16,20,28,30H,2-3,5-6,11-12H2,1H3,(H,25,26,27)
InChIKeyVYSVXVILKQKGNN-UHFFFAOYSA-N
MW479.55 g/mol
LogP2.88
Rot. Bonds8

About N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide

N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide (PubChem CID 53250658) has the molecular formula C22H27F2N5O3S and a molecular weight of 479.55 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
PubChem CID53250658
Molecular FormulaC22H27F2N5O3S
Molecular Weight479.55 g/mol
Exact Mass479.18
IUPAC NameN-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide
SMILESCN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)NCC(O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C22H27F2N5O3S/c1-29(22-17-8-9-25-21(17)26-13-27-22)16-5-2-14(3-6-16)12-33(31,32)28-11-20(30)15-4-7-18(23)19(24)10-15/h4,7-10,13-14,16,20,28,30H,2-3,5-6,11-12H2,1H3,(H,25,26,27)
InChIKeyVYSVXVILKQKGNN-UHFFFAOYSA-N
XLogP2.88
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide (CID 53250658) is N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide is CN(c1ncnc2[nH]ccc12)C1CCC(CS(=O)(=O)NCC(O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
The InChIKey is VYSVXVILKQKGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O3S/c1-29(22-17-8-9-25-21(17)26-13-27-22)16-5-2-14(3-6-16)12-33(31,32)28-11-20(30)15-4-7-18(23)19(24)10-15/h4,7-10,13-14,16,20,28,30H,2-3,5-6,11-12H2,1H3,(H,25,26,27).
What are the key properties of N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide?
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide has a molecular weight of 479.55 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 53250658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).