N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide

C22H17FN4O2 — CID 164603273

About N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide

N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide (PubChem CID 164603273) has the molecular formula C22H17FN4O2 and a molecular weight of 388.40 g/mol. Its IUPAC name is N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
• PubChem CID: 164603273
• Molecular Formula: C22H17FN4O2
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.13
• IUPAC Name: N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide
• SMILES: O=C(N[C@H]1C[C@H](O)c2cccc(F)c21)c1ccc(-c2ccnc3[nH]ccc23)nc1
• InChI: InChI=1S/C22H17FN4O2/c23-16-3-1-2-15-19(28)10-18(20(15)16)27-22(29)12-4-5-17(26-11-12)13-6-8-24-21-14(13)7-9-25-21/h1-9,11,18-19,28H,10H2,(H,24,25)(H,27,29)/t18-,19-/m0/s1
• InChIKey: CRDJOILSRFHJKF-OALUTQOASA-N
• XLogP: 3.67
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.40
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide?

The IUPAC name of N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide (CID 164603273) is N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide is O=C(N[C@H]1C[C@H](O)c2cccc(F)c21)c1ccc(-c2ccnc3[nH]ccc23)nc1.

What is the InChIKey of N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide?

The InChIKey is CRDJOILSRFHJKF-OALUTQOASA-N. The full InChI is InChI=1S/C22H17FN4O2/c23-16-3-1-2-15-19(28)10-18(20(15)16)27-22(29)12-4-5-17(26-11-12)13-6-8-24-21-14(13)7-9-25-21/h1-9,11,18-19,28H,10H2,(H,24,25)(H,27,29)/t18-,19-/m0/s1.

What are the key properties of N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide?

N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide has a molecular weight of 388.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3S)-7-fluoro-3-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 164603273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).