cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

C19H16FN5O3S — CID 163251394

IUPACcis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1nc2ncsc2c(OC)c1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12
InChIInChI=1S/C19H16FN5O3S/c1-27-14-13(19(28-2)25-17-15(14)29-7-22-17)10-6-21-16-8(10)3-4-12(23-16)24-18(26)9-5-11(9)20/h3-4,6-7,9,11H,5H2,1-2H3,(H2,21,23,24,26)/t9-,11+/m1/s1
InChIKeyJMNNQPLCSMARKV-KOLCDFICSA-N
MW413.43 g/mol
LogP3.55
Rot. Bonds5

About cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163251394) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID163251394
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Namecis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1nc2ncsc2c(OC)c1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12
InChIInChI=1S/C19H16FN5O3S/c1-27-14-13(19(28-2)25-17-15(14)29-7-22-17)10-6-21-16-8(10)3-4-12(23-16)24-18(26)9-5-11(9)20/h3-4,6-7,9,11H,5H2,1-2H3,(H2,21,23,24,26)/t9-,11+/m1/s1
InChIKeyJMNNQPLCSMARKV-KOLCDFICSA-N
XLogP3.55
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
CID 163250792
cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251817
2-fluoro-N-[3-(2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide;molecular hydrogen
CID 163250823
2-fluoro-N-[3-(2-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251350
cis-(1R,2R)-2-fluoro-N-[3-(2-fluoro-6-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251897
2-fluoro-N-[3-(7-fluoro-4-methoxy-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251504
2-fluoro-N-[3-(6-methoxy-1,3-benzoxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251506
N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163251124
N-[3-(2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163251909
N-[3-(4-cyclopropyloxy-2-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;molecular hydrogen;hydrofluoride
CID 163250700
trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide
CID 170688447
(1S)-N-[3-(4-cyclopropyloxy-2-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide
CID 163251664

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (CID 163251394) is cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is COc1nc2ncsc2c(OC)c1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)ccc12.
What is the InChIKey of cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is JMNNQPLCSMARKV-KOLCDFICSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c1-27-14-13(19(28-2)25-17-15(14)29-7-22-17)10-6-21-16-8(10)3-4-12(23-16)24-18(26)9-5-11(9)20/h3-4,6-7,9,11H,5H2,1-2H3,(H2,21,23,24,26)/t9-,11+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[3-(5,7-dimethoxy-[1,3]thiazolo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163251394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).