(3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

C19H15F3N4O2 — CID 163269779

IUPAC(3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)[C@H]1CCN(C(=O)c2cc3cccnc3[nH]2)C1
InChIInChI=1S/C19H15F3N4O2/c20-13-7-12(8-14(21)16(13)22)24-18(27)11-3-5-26(9-11)19(28)15-6-10-2-1-4-23-17(10)25-15/h1-2,4,6-8,11H,3,5,9H2,(H,23,25)(H,24,27)/t11-/m0/s1
InChIKeyZXQKVIYNVRDBSL-NSHDSACASA-N
MW388.35 g/mol
LogP3.08
Rot. Bonds3

About (3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

(3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 163269779) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is (3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
PubChem CID163269779
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name(3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)[C@H]1CCN(C(=O)c2cc3cccnc3[nH]2)C1
InChIInChI=1S/C19H15F3N4O2/c20-13-7-12(8-14(21)16(13)22)24-18(27)11-3-5-26(9-11)19(28)15-6-10-2-1-4-23-17(10)25-15/h1-2,4,6-8,11H,3,5,9H2,(H,23,25)(H,24,27)/t11-/m0/s1
InChIKeyZXQKVIYNVRDBSL-NSHDSACASA-N
XLogP3.08
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (CID 163269779) is (3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)[C@H]1CCN(C(=O)c2cc3cccnc3[nH]2)C1.
What is the InChIKey of (3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is ZXQKVIYNVRDBSL-NSHDSACASA-N. The full InChI is InChI=1S/C19H15F3N4O2/c20-13-7-12(8-14(21)16(13)22)24-18(27)11-3-5-26(9-11)19(28)15-6-10-2-1-4-23-17(10)25-15/h1-2,4,6-8,11H,3,5,9H2,(H,23,25)(H,24,27)/t11-/m0/s1.
What are the key properties of (3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
(3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 388.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 163269779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).