(1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine

C16H16FN3 — CID 81364743

IUPAC(1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
SMILESC[C@H](NCc1c[nH]c2ncccc12)c1cccc(F)c1
InChIInChI=1S/C16H16FN3/c1-11(12-4-2-5-14(17)8-12)19-9-13-10-20-16-15(13)6-3-7-18-16/h2-8,10-11,19H,9H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyXBHHYHRKKMRCQR-NSHDSACASA-N
MW269.32 g/mol
LogP3.55
Rot. Bonds4

About (1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine

(1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine (PubChem CID 81364743) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
PubChem CID81364743
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name(1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
SMILESC[C@H](NCc1c[nH]c2ncccc12)c1cccc(F)c1
InChIInChI=1S/C16H16FN3/c1-11(12-4-2-5-14(17)8-12)19-9-13-10-20-16-15(13)6-3-7-18-16/h2-8,10-11,19H,9H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyXBHHYHRKKMRCQR-NSHDSACASA-N
XLogP3.55
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-methoxyphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81381224
(1S)-1-(4-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81356963
(1R)-1-(3-fluorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]ethanamine
CID 81364970
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]pyridine-2-carbonitrile
CID 81364964
(1R)-1-(3-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 81368803
(1R)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81384006
(1S)-1-(2-bromophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 81383414
(1R)-1-(3-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81369930
(1R)-1-(3-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81369918
2-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methylphenol
CID 103940654
(1S)-N-(1H-indol-3-ylmethyl)-1-pyridin-3-ylethanamine
CID 81407385
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 60694693

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine (CID 81364743) is (1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine is C[C@H](NCc1c[nH]c2ncccc12)c1cccc(F)c1.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine?
The InChIKey is XBHHYHRKKMRCQR-NSHDSACASA-N. The full InChI is InChI=1S/C16H16FN3/c1-11(12-4-2-5-14(17)8-12)19-9-13-10-20-16-15(13)6-3-7-18-16/h2-8,10-11,19H,9H2,1H3,(H,18,20)/t11-/m0/s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine?
(1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine has a molecular weight of 269.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 81364743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).