2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide

C20H17ClF3N5O2S — CID 66733516

About 2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide

2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide (PubChem CID 66733516) has the molecular formula C20H17ClF3N5O2S and a molecular weight of 483.90 g/mol. Its IUPAC name is 2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide.

Molecular Properties

• Compound Name: 2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide
• PubChem CID: 66733516
• Molecular Formula: C20H17ClF3N5O2S
• Molecular Weight: 483.90 g/mol
• Exact Mass: 483.07
• IUPAC Name: 2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide
• SMILES: C[C@H](NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(Cl)cc3n2CC2CC2)nc1)C(F)(F)F
• InChI: InChI=1S/C20H17ClF3N5O2S/c1-11(20(22,23)24)28-32(30,31)14-8-26-19(27-9-14)18-16(7-25)15-5-4-13(21)6-17(15)29(18)10-12-2-3-12/h4-6,8-9,11-12,28H,2-3,10H2,1H3/t11-/m0/s1
• InChIKey: GVFSBOXEQABKCF-NSHDSACASA-N
• XLogP: 4.26
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.90
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide?

The IUPAC name of 2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide (CID 66733516) is 2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide.

What is the SMILES notation for 2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide?

The canonical SMILES for 2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide is C[C@H](NS(=O)(=O)c1cnc(-c2c(C#N)c3ccc(Cl)cc3n2CC2CC2)nc1)C(F)(F)F.

What is the InChIKey of 2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide?

The InChIKey is GVFSBOXEQABKCF-NSHDSACASA-N. The full InChI is InChI=1S/C20H17ClF3N5O2S/c1-11(20(22,23)24)28-32(30,31)14-8-26-19(27-9-14)18-16(7-25)15-5-4-13(21)6-17(15)29(18)10-12-2-3-12/h4-6,8-9,11-12,28H,2-3,10H2,1H3/t11-/m0/s1.

What are the key properties of 2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide?

2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide has a molecular weight of 483.90 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-3-cyano-1-(cyclopropylmethyl)indol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-5-sulfonamide is sourced from PubChem (CID 66733516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).