1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one

C30H30F3N9O3 — CID 178147797

About 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 178147797) has the molecular formula C30H30F3N9O3 and a molecular weight of 621.62 g/mol. Its IUPAC name is 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 178147797
• Molecular Formula: C30H30F3N9O3
• Molecular Weight: 621.62 g/mol
• Exact Mass: 621.24
• IUPAC Name: 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C(=O)N2CC[C@](OC)(c3ccc(-n4c(-c5cccnc5N)nc5ccc(C(F)(F)F)nc54)cn3)C2)CC1
• InChI: InChI=1S/C30H30F3N9O3/c1-3-24(43)39-13-15-40(16-14-39)28(44)41-12-10-29(18-41,45-2)22-8-6-19(17-36-22)42-26(20-5-4-11-35-25(20)34)37-21-7-9-23(30(31,32)33)38-27(21)42/h3-9,11,17H,1,10,12-16,18H2,2H3,(H2,34,35)/t29-/m1/s1
• InChIKey: VQHVXPOTHVIPOX-GDLZYMKVSA-N
• XLogP: 3.48
• TPSA: 135.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.62
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one (CID 178147797) is 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)N2CC[C@](OC)(c3ccc(-n4c(-c5cccnc5N)nc5ccc(C(F)(F)F)nc54)cn3)C2)CC1.

What is the InChIKey of 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is VQHVXPOTHVIPOX-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30F3N9O3/c1-3-24(43)39-13-15-40(16-14-39)28(44)41-12-10-29(18-41,45-2)22-8-6-19(17-36-22)42-26(20-5-4-11-35-25(20)34)37-21-7-9-23(30(31,32)33)38-27(21)42/h3-9,11,17H,1,10,12-16,18H2,2H3,(H2,34,35)/t29-/m1/s1.

What are the key properties of 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 621.62 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R)-3-[5-[2-(2-amino-3-pyridinyl)-5-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]-3-methoxypyrrolidine-1-carbonyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178147797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).