N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C18H21FN6O2S — CID 154676039

IUPACN-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2C[C@H](Oc3nccc4c3cnn4C)C[C@@H]2C)s1
InChIInChI=1S/C18H21FN6O2S/c1-10-6-12(27-17-13-7-21-24(3)14(13)4-5-20-17)8-25(10)9-15-16(19)23-18(28-15)22-11(2)26/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,22,23,26)/t10-,12+/m0/s1
InChIKeySIJAQUXVAYNVSM-CMPLNLGQSA-N
MW404.47 g/mol
LogP2.56
Rot. Bonds5

About N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 154676039) has the molecular formula C18H21FN6O2S and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID154676039
Molecular FormulaC18H21FN6O2S
Molecular Weight404.47 g/mol
Exact Mass404.14
IUPAC NameN-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(F)c(CN2C[C@H](Oc3nccc4c3cnn4C)C[C@@H]2C)s1
InChIInChI=1S/C18H21FN6O2S/c1-10-6-12(27-17-13-7-21-24(3)14(13)4-5-20-17)8-25(10)9-15-16(19)23-18(28-15)22-11(2)26/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,22,23,26)/t10-,12+/m0/s1
InChIKeySIJAQUXVAYNVSM-CMPLNLGQSA-N
XLogP2.56
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 154676039) is N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(F)c(CN2C[C@H](Oc3nccc4c3cnn4C)C[C@@H]2C)s1.
What is the InChIKey of N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is SIJAQUXVAYNVSM-CMPLNLGQSA-N. The full InChI is InChI=1S/C18H21FN6O2S/c1-10-6-12(27-17-13-7-21-24(3)14(13)4-5-20-17)8-25(10)9-15-16(19)23-18(28-15)22-11(2)26/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,22,23,26)/t10-,12+/m0/s1.
What are the key properties of N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 404.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[[(2S,4R)-2-methyl-4-(1-methylpyrazolo[4,5-c]pyridin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 154676039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).