(2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone

C19H18ClFN4O2 — CID 162749010

IUPAC(2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone
SMILESNc1cc(Cl)ccc1C(=O)N1CCC(O)(c2c(F)cnc3[nH]ccc23)CC1
InChIInChI=1S/C19H18ClFN4O2/c20-11-1-2-12(15(22)9-11)18(26)25-7-4-19(27,5-8-25)16-13-3-6-23-17(13)24-10-14(16)21/h1-3,6,9-10,27H,4-5,7-8,22H2,(H,23,24)
InChIKeyINXBLSLJQDHSRR-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.06
Rot. Bonds2

About (2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone

(2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone (PubChem CID 162749010) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is (2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone
PubChem CID162749010
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC Name(2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone
SMILESNc1cc(Cl)ccc1C(=O)N1CCC(O)(c2c(F)cnc3[nH]ccc23)CC1
InChIInChI=1S/C19H18ClFN4O2/c20-11-1-2-12(15(22)9-11)18(26)25-7-4-19(27,5-8-25)16-13-3-6-23-17(13)24-10-14(16)21/h1-3,6,9-10,27H,4-5,7-8,22H2,(H,23,24)
InChIKeyINXBLSLJQDHSRR-UHFFFAOYSA-N
XLogP3.06
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone (CID 162749010) is (2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone is Nc1cc(Cl)ccc1C(=O)N1CCC(O)(c2c(F)cnc3[nH]ccc23)CC1.
What is the InChIKey of (2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone?
The InChIKey is INXBLSLJQDHSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c20-11-1-2-12(15(22)9-11)18(26)25-7-4-19(27,5-8-25)16-13-3-6-23-17(13)24-10-14(16)21/h1-3,6,9-10,27H,4-5,7-8,22H2,(H,23,24).
What are the key properties of (2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone?
(2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 388.83 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-chlorophenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 162749010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).