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

C20H20F3N7O3S — CID 134224840

IUPAC1-cyclopropylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncccc34)n2)CN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C20H20F3N7O3S/c21-20(22,23)9-27-18(31)19(10-30(11-19)34(32,33)12-3-4-12)29-15-5-7-25-17(28-15)14-8-26-16-13(14)2-1-6-24-16/h1-2,5-8,12H,3-4,9-11H2,(H,24,26)(H,27,31)(H,25,28,29)
InChIKeyOGWUFFOADSEPGB-UHFFFAOYSA-N
MW495.49 g/mol
LogP1.66
Rot. Bonds7

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

1-cyclopropylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide (PubChem CID 134224840) has the molecular formula C20H20F3N7O3S and a molecular weight of 495.49 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
PubChem CID134224840
Molecular FormulaC20H20F3N7O3S
Molecular Weight495.49 g/mol
Exact Mass495.13
IUPAC Name1-cyclopropylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
SMILESO=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncccc34)n2)CN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C20H20F3N7O3S/c21-20(22,23)9-27-18(31)19(10-30(11-19)34(32,33)12-3-4-12)29-15-5-7-25-17(28-15)14-8-26-16-13(14)2-1-6-24-16/h1-2,5-8,12H,3-4,9-11H2,(H,24,26)(H,27,31)(H,25,28,29)
InChIKeyOGWUFFOADSEPGB-UHFFFAOYSA-N
XLogP1.66
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-3-[[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-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide (CID 134224840) is 1-cyclopropylsulfonyl-3-[[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-[[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-[[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(Nc2ccnc(-c3c[nH]c4ncccc34)n2)CN(S(=O)(=O)C2CC2)C1.
What is the InChIKey of 1-cyclopropylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
The InChIKey is OGWUFFOADSEPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O3S/c21-20(22,23)9-27-18(31)19(10-30(11-19)34(32,33)12-3-4-12)29-15-5-7-25-17(28-15)14-8-26-16-13(14)2-1-6-24-16/h1-2,5-8,12H,3-4,9-11H2,(H,24,26)(H,27,31)(H,25,28,29).
What are the key properties of 1-cyclopropylsulfonyl-3-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide?
1-cyclopropylsulfonyl-3-[[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 495.49 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-3-[[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 134224840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).