(2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide

C20H22FN5O4S2 — CID 56968094

IUPAC(2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cncc21
InChIInChI=1S/C20H22FN5O4S2/c21-18-11-23-20(31-18)25-19(27)15(7-12-3-5-30-6-4-12)26-16-9-22-10-17(14(16)8-24-26)32(28,29)13-1-2-13/h8-13,15H,1-7H2,(H,23,25,27)/t15-/m0/s1
InChIKeyKUFXUEYIWPFSHN-HNNXBMFYSA-N
MW479.56 g/mol
LogP2.96
Rot. Bonds7

About (2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide

(2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide (PubChem CID 56968094) has the molecular formula C20H22FN5O4S2 and a molecular weight of 479.56 g/mol. Its IUPAC name is (2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
PubChem CID56968094
Molecular FormulaC20H22FN5O4S2
Molecular Weight479.56 g/mol
Exact Mass479.11
IUPAC Name(2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cncc21
InChIInChI=1S/C20H22FN5O4S2/c21-18-11-23-20(31-18)25-19(27)15(7-12-3-5-30-6-4-12)26-16-9-22-10-17(14(16)8-24-26)32(28,29)13-1-2-13/h8-13,15H,1-7H2,(H,23,25,27)/t15-/m0/s1
InChIKeyKUFXUEYIWPFSHN-HNNXBMFYSA-N
XLogP2.96
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide with MolForge

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Related Compounds

1-[1-[(5-fluoro-1,3-thiazol-2-yl)amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]indazole-4-sulfinic acid
CID 87420182
2-(5-chloro-4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 76587215
(2R)-2-(4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24957757
3-(6-chloro-4-cyclopropylsulfonylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 157477587
3-(4-cyclopropylsulfonyl-6-methylindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 162081657
(3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
CID 158776974
(2S)-N-(5-fluoro-1,3-thiazol-2-yl)-2-methyl-3-(oxan-4-yl)propanamide
CID 143895910
(2R)-2-(6-cyano-4-cyclopropylsulfonylindazol-1-yl)-N-(1-methylpyrazol-3-yl)-3-(oxan-4-yl)propanamide
CID 67490060
methyl 2-[4-cyclopropylsulfonyl-6-(difluoromethoxy)indazol-1-yl]-3-(oxan-4-yl)propanoate
CID 70660422
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
2-(4-cyclopropylsulfonyl-2-oxo-1-pyridinyl)-N-[5-(2-methoxypropan-2-yl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 76587211
6-[3-(4-cyclopropylsulfonylindazol-1-yl)-4-(oxan-4-yl)-2-oxobutyl]pyridine-3-carbonitrile
CID 161437252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The IUPAC name of (2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide (CID 56968094) is (2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide is O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cncc21.
What is the InChIKey of (2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
The InChIKey is KUFXUEYIWPFSHN-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22FN5O4S2/c21-18-11-23-20(31-18)25-19(27)15(7-12-3-5-30-6-4-12)26-16-9-22-10-17(14(16)8-24-26)32(28,29)13-1-2-13/h8-13,15H,1-7H2,(H,23,25,27)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide?
(2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide has a molecular weight of 479.56 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyclopropylsulfonylpyrazolo[3,4-c]pyridin-1-yl)-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 56968094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).