[4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone

C32H35F2N9O3 — CID 168822317

IUPAC[4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
SMILESC#CC(C)n1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6C[C@@H](O)CN6)CC5)c(CC)c4)nccn23)c(C(F)F)n1
InChIInChI=1S/C32H35F2N9O3/c1-4-19(3)43-18-24(27(39-43)28(33)34)26-17-37-30-29(35-8-9-42(26)30)38-21-6-7-23(20(5-2)14-21)31(45)40-10-12-41(13-11-40)32(46)25-15-22(44)16-36-25/h1,6-9,14,17-19,22,25,28,36,44H,5,10-13,15-16H2,2-3H3,(H,35,38)/t19?,22-,25+/m1/s1
InChIKeyYYMJFVJZYWNDRS-NWBNSPHESA-N
MW631.69 g/mol
LogP3.04
Rot. Bonds8

About [4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone

[4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone (PubChem CID 168822317) has the molecular formula C32H35F2N9O3 and a molecular weight of 631.69 g/mol. Its IUPAC name is [4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
PubChem CID168822317
Molecular FormulaC32H35F2N9O3
Molecular Weight631.69 g/mol
Exact Mass631.28
IUPAC Name[4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
SMILESC#CC(C)n1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6C[C@@H](O)CN6)CC5)c(CC)c4)nccn23)c(C(F)F)n1
InChIInChI=1S/C32H35F2N9O3/c1-4-19(3)43-18-24(27(39-43)28(33)34)26-17-37-30-29(35-8-9-42(26)30)38-21-6-7-23(20(5-2)14-21)31(45)40-10-12-41(13-11-40)32(46)25-15-22(44)16-36-25/h1,6-9,14,17-19,22,25,28,36,44H,5,10-13,15-16H2,2-3H3,(H,35,38)/t19?,22-,25+/m1/s1
InChIKeyYYMJFVJZYWNDRS-NWBNSPHESA-N
XLogP3.04
TPSA132.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.69
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone?
The IUPAC name of [4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone (CID 168822317) is [4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone is C#CC(C)n1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6C[C@@H](O)CN6)CC5)c(CC)c4)nccn23)c(C(F)F)n1.
What is the InChIKey of [4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone?
The InChIKey is YYMJFVJZYWNDRS-NWBNSPHESA-N. The full InChI is InChI=1S/C32H35F2N9O3/c1-4-19(3)43-18-24(27(39-43)28(33)34)26-17-37-30-29(35-8-9-42(26)30)38-21-6-7-23(20(5-2)14-21)31(45)40-10-12-41(13-11-40)32(46)25-15-22(44)16-36-25/h1,6-9,14,17-19,22,25,28,36,44H,5,10-13,15-16H2,2-3H3,(H,35,38)/t19?,22-,25+/m1/s1.
What are the key properties of [4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone?
[4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone has a molecular weight of 631.69 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[3-[1-but-3-yn-2-yl-3-(difluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone is sourced from PubChem (CID 168822317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).