[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine

C21H21ClFN5O — CID 54674830

IUPAC[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C)nc3CN)cc12
InChIInChI=1S/C21H21ClFN5O/c1-11(19-18(29-3)5-4-16(23)20(19)22)14-9-26-21-13(14)6-12(8-25-21)15-10-28(2)27-17(15)7-24/h4-6,8-11H,7,24H2,1-3H3,(H,25,26)/t11-/m0/s1
InChIKeyAYVPMUFNDWOENO-NSHDSACASA-N
MW413.88 g/mol
LogP4.38
Rot. Bonds5

About [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine

[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine (PubChem CID 54674830) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine
PubChem CID54674830
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine
SMILESCOc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C)nc3CN)cc12
InChIInChI=1S/C21H21ClFN5O/c1-11(19-18(29-3)5-4-16(23)20(19)22)14-9-26-21-13(14)6-12(8-25-21)15-10-28(2)27-17(15)7-24/h4-6,8-11H,7,24H2,1-3H3,(H,25,26)/t11-/m0/s1
InChIKeyAYVPMUFNDWOENO-NSHDSACASA-N
XLogP4.38
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine?
The IUPAC name of [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine (CID 54674830) is [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine.
What is the SMILES notation for [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine?
The canonical SMILES for [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(C)nc3CN)cc12.
What is the InChIKey of [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine?
The InChIKey is AYVPMUFNDWOENO-NSHDSACASA-N. The full InChI is InChI=1S/C21H21ClFN5O/c1-11(19-18(29-3)5-4-16(23)20(19)22)14-9-26-21-13(14)6-12(8-25-21)15-10-28(2)27-17(15)7-24/h4-6,8-11H,7,24H2,1-3H3,(H,25,26)/t11-/m0/s1.
What are the key properties of [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine?
[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine has a molecular weight of 413.88 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methylpyrazol-3-yl]methanamine is sourced from PubChem (CID 54674830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).