N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

C19H19FN4O — CID 69014924

IUPACN-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESNC[C@H](Cc1ccccc1F)NC(=O)C=Cc1c[nH]c2ncccc12
InChIInChI=1S/C19H19FN4O/c20-17-6-2-1-4-13(17)10-15(11-21)24-18(25)8-7-14-12-23-19-16(14)5-3-9-22-19/h1-9,12,15H,10-11,21H2,(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeySYSXLUKJSAGGRD-HNNXBMFYSA-N
MW338.39 g/mol
LogP2.40
Rot. Bonds6

About N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 69014924) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID69014924
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC NameN-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESNC[C@H](Cc1ccccc1F)NC(=O)C=Cc1c[nH]c2ncccc12
InChIInChI=1S/C19H19FN4O/c20-17-6-2-1-4-13(17)10-15(11-21)24-18(25)8-7-14-12-23-19-16(14)5-3-9-22-19/h1-9,12,15H,10-11,21H2,(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeySYSXLUKJSAGGRD-HNNXBMFYSA-N
XLogP2.40
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (CID 69014924) is N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is NC[C@H](Cc1ccccc1F)NC(=O)C=Cc1c[nH]c2ncccc12.
What is the InChIKey of N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is SYSXLUKJSAGGRD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19FN4O/c20-17-6-2-1-4-13(17)10-15(11-21)24-18(25)8-7-14-12-23-19-16(14)5-3-9-22-19/h1-9,12,15H,10-11,21H2,(H,22,23)(H,24,25)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 338.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(2-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 69014924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).