6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C22H15F5N6O3S — CID 66733285

IUPAC6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2-c2ncccn2)nc1)C(F)(F)F
InChIInChI=1S/C22H15F5N6O3S/c1-12(22(25,26)27)32-37(34,35)14-4-6-17(31-11-14)19-16(10-28)15-5-3-13(36-20(23)24)9-18(15)33(19)21-29-7-2-8-30-21/h2-9,11-12,20,32H,1H3/t12-/m0/s1
InChIKeyHCQAJNLLNJHWCU-LBPRGKRZSA-N
MW538.46 g/mol
LogP4.18
Rot. Bonds7

About 6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66733285) has the molecular formula C22H15F5N6O3S and a molecular weight of 538.46 g/mol. Its IUPAC name is 6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66733285
Molecular FormulaC22H15F5N6O3S
Molecular Weight538.46 g/mol
Exact Mass538.08
IUPAC Name6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2-c2ncccn2)nc1)C(F)(F)F
InChIInChI=1S/C22H15F5N6O3S/c1-12(22(25,26)27)32-37(34,35)14-4-6-17(31-11-14)19-16(10-28)15-5-3-13(36-20(23)24)9-18(15)33(19)21-29-7-2-8-30-21/h2-9,11-12,20,32H,1H3/t12-/m0/s1
InChIKeyHCQAJNLLNJHWCU-LBPRGKRZSA-N
XLogP4.18
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66733285) is 6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2-c2ncccn2)nc1)C(F)(F)F.
What is the InChIKey of 6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is HCQAJNLLNJHWCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H15F5N6O3S/c1-12(22(25,26)27)32-37(34,35)14-4-6-17(31-11-14)19-16(10-28)15-5-3-13(36-20(23)24)9-18(15)33(19)21-29-7-2-8-30-21/h2-9,11-12,20,32H,1H3/t12-/m0/s1.
What are the key properties of 6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 538.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-6-(difluoromethoxy)-1-pyrimidin-2-ylindol-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66733285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).