cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide

C19H15FN4O2S — CID 163251328

IUPACcis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
SMILESCOc1cc2ncsc2cc1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12
InChIInChI=1S/C19H15FN4O2S/c1-26-15-6-14-16(27-8-22-14)5-10(15)12-7-21-18-9(12)2-3-17(23-18)24-19(25)11-4-13(11)20/h2-3,5-8,11,13H,4H2,1H3,(H2,21,23,24,25)/t11-,13+/m1/s1
InChIKeyQLNCCXZUUVLEBA-YPMHNXCESA-N
MW382.42 g/mol
LogP4.14
Rot. Bonds4

About cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide (PubChem CID 163251328) has the molecular formula C19H15FN4O2S and a molecular weight of 382.42 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
PubChem CID163251328
Molecular FormulaC19H15FN4O2S
Molecular Weight382.42 g/mol
Exact Mass382.09
IUPAC Namecis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
SMILESCOc1cc2ncsc2cc1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12
InChIInChI=1S/C19H15FN4O2S/c1-26-15-6-14-16(27-8-22-14)5-10(15)12-7-21-18-9(12)2-3-17(23-18)24-19(25)11-4-13(11)20/h2-3,5-8,11,13H,4H2,1H3,(H2,21,23,24,25)/t11-,13+/m1/s1
InChIKeyQLNCCXZUUVLEBA-YPMHNXCESA-N
XLogP4.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide (CID 163251328) is cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide is COc1cc2ncsc2cc1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The InChIKey is QLNCCXZUUVLEBA-YPMHNXCESA-N. The full InChI is InChI=1S/C19H15FN4O2S/c1-26-15-6-14-16(27-8-22-14)5-10(15)12-7-21-18-9(12)2-3-17(23-18)24-19(25)11-4-13(11)20/h2-3,5-8,11,13H,4H2,1H3,(H2,21,23,24,25)/t11-,13+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[3-(5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163251328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).