(2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide

C20H24F2N6O2S — CID 71251242

IUPAC(2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)[C@@H](CS(=O)(=O)NC1CC1)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C20H24F2N6O2S/c1-20(2,3)16(10-31(29,30)28-12-4-5-12)26-19-15(22)9-25-18(27-19)14-8-24-17-13(14)6-11(21)7-23-17/h6-9,12,16,28H,4-5,10H2,1-3H3,(H,23,24)(H,25,26,27)/t16-/m1/s1
InChIKeyYYKNCRDAYHQUQH-MRXNPFEDSA-N
MW450.52 g/mol
LogP3.21
Rot. Bonds7

About (2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide

(2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide (PubChem CID 71251242) has the molecular formula C20H24F2N6O2S and a molecular weight of 450.52 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide
PubChem CID71251242
Molecular FormulaC20H24F2N6O2S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Name(2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)[C@@H](CS(=O)(=O)NC1CC1)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C20H24F2N6O2S/c1-20(2,3)16(10-31(29,30)28-12-4-5-12)26-19-15(22)9-25-18(27-19)14-8-24-17-13(14)6-11(21)7-23-17/h6-9,12,16,28H,4-5,10H2,1-3H3,(H,23,24)(H,25,26,27)/t16-/m1/s1
InChIKeyYYKNCRDAYHQUQH-MRXNPFEDSA-N
XLogP3.21
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of (2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide (CID 71251242) is (2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide is CC(C)(C)[C@@H](CS(=O)(=O)NC1CC1)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of (2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is YYKNCRDAYHQUQH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24F2N6O2S/c1-20(2,3)16(10-31(29,30)28-12-4-5-12)26-19-15(22)9-25-18(27-19)14-8-24-17-13(14)6-11(21)7-23-17/h6-9,12,16,28H,4-5,10H2,1-3H3,(H,23,24)(H,25,26,27)/t16-/m1/s1.
What are the key properties of (2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide?
(2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 450.52 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 71251242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).