4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide

C24H29FN4O3S — CID 56640011

IUPAC4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
SMILESCc1cn(C)c2ncc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C24H29FN4O3S/c1-15-14-29(3)23-22(15)12-21(13-26-23)33(31,32)28-20-10-6-18(7-11-20)24(30)27-16(2)17-4-8-19(25)9-5-17/h4-5,8-9,12-14,16,18,20,28H,6-7,10-11H2,1-3H3,(H,27,30)/t16-,18?,20?/m1/s1
InChIKeySXEWHXTWYUMDCN-PPDQVPDSSA-N
MW472.59 g/mol
LogP3.74
Rot. Bonds6

About 4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide

4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide (PubChem CID 56640011) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
PubChem CID56640011
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC Name4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
SMILESCc1cn(C)c2ncc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C24H29FN4O3S/c1-15-14-29(3)23-22(15)12-21(13-26-23)33(31,32)28-20-10-6-18(7-11-20)24(30)27-16(2)17-4-8-19(25)9-5-17/h4-5,8-9,12-14,16,18,20,28H,6-7,10-11H2,1-3H3,(H,27,30)/t16-,18?,20?/m1/s1
InChIKeySXEWHXTWYUMDCN-PPDQVPDSSA-N
XLogP3.74
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide (CID 56640011) is 4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide is Cc1cn(C)c2ncc(S(=O)(=O)NC3CCC(C(=O)N[C@H](C)c4ccc(F)cc4)CC3)cc12.
What is the InChIKey of 4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is SXEWHXTWYUMDCN-PPDQVPDSSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-15-14-29(3)23-22(15)12-21(13-26-23)33(31,32)28-20-10-6-18(7-11-20)24(30)27-16(2)17-4-8-19(25)9-5-17/h4-5,8-9,12-14,16,18,20,28H,6-7,10-11H2,1-3H3,(H,27,30)/t16-,18?,20?/m1/s1.
What are the key properties of 4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide?
4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrrolo[2,3-b]pyridin-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 56640011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).