1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide

C20H19F4N7O3S — CID 134224902

About 1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide

1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide (PubChem CID 134224902) has the molecular formula C20H19F4N7O3S and a molecular weight of 513.48 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
• PubChem CID: 134224902
• Molecular Formula: C20H19F4N7O3S
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.12
• IUPAC Name: 1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
• SMILES: O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)CN(S(=O)(=O)C2CC2)C1
• InChI: InChI=1S/C20H19F4N7O3S/c21-14-7-27-16(13-6-26-15-12(13)2-1-5-25-15)29-17(14)30-19(18(32)28-8-20(22,23)24)9-31(10-19)35(33,34)11-3-4-11/h1-2,5-7,11H,3-4,8-10H2,(H,25,26)(H,28,32)(H,27,29,30)
• InChIKey: BOTVJIPJQPIOAJ-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?

The IUPAC name of 1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide (CID 134224902) is 1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide.

What is the SMILES notation for 1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?

The canonical SMILES for 1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide is O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)CN(S(=O)(=O)C2CC2)C1.

What is the InChIKey of 1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?

The InChIKey is BOTVJIPJQPIOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N7O3S/c21-14-7-27-16(13-6-26-15-12(13)2-1-5-25-15)29-17(14)30-19(18(32)28-8-20(22,23)24)9-31(10-19)35(33,34)11-3-4-11/h1-2,5-7,11H,3-4,8-10H2,(H,25,26)(H,28,32)(H,27,29,30).

What are the key properties of 1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?

1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropylsulfonyl-3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide is sourced from PubChem (CID 134224902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).