2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide

C22H22FN5O2S — CID 66731179

IUPAC2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cnc(-c2c(C#N)c3cc(F)ccc3n2CC2CC2)nc1)C1CC1
InChIInChI=1S/C22H22FN5O2S/c1-13(15-4-5-15)27-31(29,30)17-10-25-22(26-11-17)21-19(9-24)18-8-16(23)6-7-20(18)28(21)12-14-2-3-14/h6-8,10-11,13-15,27H,2-5,12H2,1H3/t13-/m0/s1
InChIKeyQZWCKMSSQYEOCR-ZDUSSCGKSA-N
MW439.52 g/mol
LogP3.60
Rot. Bonds7

About 2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide

2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide (PubChem CID 66731179) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide.

Molecular Properties

Compound Name2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide
PubChem CID66731179
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cnc(-c2c(C#N)c3cc(F)ccc3n2CC2CC2)nc1)C1CC1
InChIInChI=1S/C22H22FN5O2S/c1-13(15-4-5-15)27-31(29,30)17-10-25-22(26-11-17)21-19(9-24)18-8-16(23)6-7-20(18)28(21)12-14-2-3-14/h6-8,10-11,13-15,27H,2-5,12H2,1H3/t13-/m0/s1
InChIKeyQZWCKMSSQYEOCR-ZDUSSCGKSA-N
XLogP3.60
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide?
The IUPAC name of 2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide (CID 66731179) is 2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide.
What is the SMILES notation for 2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide?
The canonical SMILES for 2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide is C[C@H](NS(=O)(=O)c1cnc(-c2c(C#N)c3cc(F)ccc3n2CC2CC2)nc1)C1CC1.
What is the InChIKey of 2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide?
The InChIKey is QZWCKMSSQYEOCR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-13(15-4-5-15)27-31(29,30)17-10-25-22(26-11-17)21-19(9-24)18-8-16(23)6-7-20(18)28(21)12-14-2-3-14/h6-8,10-11,13-15,27H,2-5,12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide?
2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide has a molecular weight of 439.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-N-[(1S)-1-cyclopropylethyl]pyrimidine-5-sulfonamide is sourced from PubChem (CID 66731179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).