N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

C19H14ClFN4O2S — CID 163250792

IUPACN-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1cc2ncsc2c(Cl)c1-c1c[nH]c2nc(NC(=O)C3CC3F)ccc12
InChIInChI=1S/C19H14ClFN4O2S/c1-27-13-5-12-17(28-7-23-12)16(20)15(13)10-6-22-18-8(10)2-3-14(24-18)25-19(26)9-4-11(9)21/h2-3,5-7,9,11H,4H2,1H3,(H2,22,24,25,26)
InChIKeyLQDNECIKPYFNIN-UHFFFAOYSA-N
MW416.87 g/mol
LogP4.80
Rot. Bonds4

About N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163250792) has the molecular formula C19H14ClFN4O2S and a molecular weight of 416.87 g/mol. Its IUPAC name is N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID163250792
Molecular FormulaC19H14ClFN4O2S
Molecular Weight416.87 g/mol
Exact Mass416.05
IUPAC NameN-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1cc2ncsc2c(Cl)c1-c1c[nH]c2nc(NC(=O)C3CC3F)ccc12
InChIInChI=1S/C19H14ClFN4O2S/c1-27-13-5-12-17(28-7-23-12)16(20)15(13)10-6-22-18-8(10)2-3-14(24-18)25-19(26)9-4-11(9)21/h2-3,5-7,9,11H,4H2,1H3,(H2,22,24,25,26)
InChIKeyLQDNECIKPYFNIN-UHFFFAOYSA-N
XLogP4.80
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Related Compounds

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
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-(6-methoxy-1,3-benzoxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251506
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-(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-(2-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251350
N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide
CID 163251051
cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
CID 163252122
N-[3-(2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163251909
N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N,N-dimethylmethanamine
CID 163251016
trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251756

Frequently Asked Questions

What is the IUPAC name of N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of 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) is N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is COc1cc2ncsc2c(Cl)c1-c1c[nH]c2nc(NC(=O)C3CC3F)ccc12.
What is the InChIKey of N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is LQDNECIKPYFNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O2S/c1-27-13-5-12-17(28-7-23-12)16(20)15(13)10-6-22-18-8(10)2-3-14(24-18)25-19(26)9-4-11(9)21/h2-3,5-7,9,11H,4H2,1H3,(H2,22,24,25,26).
What are the key properties of N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 416.87 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7-chloro-5-methoxy-1,3-benzothiazol-6-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163250792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).