cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone

C22H26N4O2 — CID 97013141

About cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone

cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone (PubChem CID 97013141) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone
• PubChem CID: 97013141
• Molecular Formula: C22H26N4O2
• Molecular Weight: 378.48 g/mol
• Exact Mass: 378.21
• IUPAC Name: cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone
• SMILES: O=C(C1CC1)N1CCC[C@H](C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)C1
• InChI: InChI=1S/C22H26N4O2/c27-21(16-5-6-16)26-10-2-3-17(14-26)22(28)25-11-7-15(8-12-25)19-13-24-20-18(19)4-1-9-23-20/h1,4,7,9,13,16-17H,2-3,5-6,8,10-12,14H2,(H,23,24)/t17-/m0/s1
• InChIKey: MLYPKMKIOXLVAN-KRWDZBQOSA-N
• XLogP: 2.83
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.48
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone?

The IUPAC name of cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone (CID 97013141) is cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone is O=C(C1CC1)N1CCC[C@H](C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)C1.

What is the InChIKey of cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone?

The InChIKey is MLYPKMKIOXLVAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N4O2/c27-21(16-5-6-16)26-10-2-3-17(14-26)22(28)25-11-7-15(8-12-25)19-13-24-20-18(19)4-1-9-23-20/h1,4,7,9,13,16-17H,2-3,5-6,8,10-12,14H2,(H,23,24)/t17-/m0/s1.

What are the key properties of cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone?

cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone has a molecular weight of 378.48 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]methanone is sourced from PubChem (CID 97013141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).