3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

C21H17ClN4O2S — CID 174200257

IUPAC3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(c2cccc(-c3nc(-c4c(Cl)cnc5[nH]ccc45)cs3)c2)C1=O
InChIInChI=1S/C21H17ClN4O2S/c1-26-8-6-21(28,20(26)27)13-4-2-3-12(9-13)19-25-16(11-29-19)17-14-5-7-23-18(14)24-10-15(17)22/h2-5,7,9-11,28H,6,8H2,1H3,(H,23,24)
InChIKeyDCLCBIHWVZJLKF-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.06
Rot. Bonds3

About 3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 174200257) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is 3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID174200257
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(c2cccc(-c3nc(-c4c(Cl)cnc5[nH]ccc45)cs3)c2)C1=O
InChIInChI=1S/C21H17ClN4O2S/c1-26-8-6-21(28,20(26)27)13-4-2-3-12(9-13)19-25-16(11-29-19)17-14-5-7-23-18(14)24-10-15(17)22/h2-5,7,9-11,28H,6,8H2,1H3,(H,23,24)
InChIKeyDCLCBIHWVZJLKF-UHFFFAOYSA-N
XLogP4.06
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 174200257) is 3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(c2cccc(-c3nc(-c4c(Cl)cnc5[nH]ccc45)cs3)c2)C1=O.
What is the InChIKey of 3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is DCLCBIHWVZJLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-26-8-6-21(28,20(26)27)13-4-2-3-12(9-13)19-25-16(11-29-19)17-14-5-7-23-18(14)24-10-15(17)22/h2-5,7,9-11,28H,6,8H2,1H3,(H,23,24).
What are the key properties of 3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 424.91 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]phenyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 174200257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).