[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone

C17H18N4OS — CID 164627823

IUPAC[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone
SMILESCc1csc(C[C@H]2CCN(C(=O)c3cc4cccnc4[nH]3)C2)n1
InChIInChI=1S/C17H18N4OS/c1-11-10-23-15(19-11)7-12-4-6-21(9-12)17(22)14-8-13-3-2-5-18-16(13)20-14/h2-3,5,8,10,12H,4,6-7,9H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyPKNJKUVFTDRWPJ-GFCCVEGCSA-N
MW326.43 g/mol
LogP3.03
Rot. Bonds3

About [(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone

[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone (PubChem CID 164627823) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is [(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone
PubChem CID164627823
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone
SMILESCc1csc(C[C@H]2CCN(C(=O)c3cc4cccnc4[nH]3)C2)n1
InChIInChI=1S/C17H18N4OS/c1-11-10-23-15(19-11)7-12-4-6-21(9-12)17(22)14-8-13-3-2-5-18-16(13)20-14/h2-3,5,8,10,12H,4,6-7,9H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyPKNJKUVFTDRWPJ-GFCCVEGCSA-N
XLogP3.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone?
The IUPAC name of [(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone (CID 164627823) is [(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone.
What is the SMILES notation for [(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone?
The canonical SMILES for [(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone is Cc1csc(C[C@H]2CCN(C(=O)c3cc4cccnc4[nH]3)C2)n1.
What is the InChIKey of [(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone?
The InChIKey is PKNJKUVFTDRWPJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-11-10-23-15(19-11)7-12-4-6-21(9-12)17(22)14-8-13-3-2-5-18-16(13)20-14/h2-3,5,8,10,12H,4,6-7,9H2,1H3,(H,18,20)/t12-/m1/s1.
What are the key properties of [(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone?
[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone has a molecular weight of 326.43 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone is sourced from PubChem (CID 164627823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).