[(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone

C27H28F3N9O3 — CID 166522263

IUPAC[(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1
InChIInChI=1S/C27H28F3N9O3/c1-15-10-16(2-3-18(15)25(41)37-6-8-38(9-7-37)26(42)20-11-17(40)12-32-20)35-23-24-33-14-21(39(24)5-4-31-23)19-13-34-36-22(19)27(28,29)30/h2-5,10,13-14,17,20,32,40H,6-9,11-12H2,1H3,(H,31,35)(H,34,36)/t17-,20+/m1/s1
InChIKeyNSFFIIPDLGRUQA-XLIONFOSSA-N
MW583.58 g/mol
LogP2.20
Rot. Bonds5

About [(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone

[(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone (PubChem CID 166522263) has the molecular formula C27H28F3N9O3 and a molecular weight of 583.58 g/mol. Its IUPAC name is [(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone
PubChem CID166522263
Molecular FormulaC27H28F3N9O3
Molecular Weight583.58 g/mol
Exact Mass583.23
IUPAC Name[(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1
InChIInChI=1S/C27H28F3N9O3/c1-15-10-16(2-3-18(15)25(41)37-6-8-38(9-7-37)26(42)20-11-17(40)12-32-20)35-23-24-33-14-21(39(24)5-4-31-23)19-13-34-36-22(19)27(28,29)30/h2-5,10,13-14,17,20,32,40H,6-9,11-12H2,1H3,(H,31,35)(H,34,36)/t17-,20+/m1/s1
InChIKeyNSFFIIPDLGRUQA-XLIONFOSSA-N
XLogP2.20
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.58
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone (CID 166522263) is [(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone is Cc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)[C@@H]2C[C@@H](O)CN2)CC1.
What is the InChIKey of [(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone?
The InChIKey is NSFFIIPDLGRUQA-XLIONFOSSA-N. The full InChI is InChI=1S/C27H28F3N9O3/c1-15-10-16(2-3-18(15)25(41)37-6-8-38(9-7-37)26(42)20-11-17(40)12-32-20)35-23-24-33-14-21(39(24)5-4-31-23)19-13-34-36-22(19)27(28,29)30/h2-5,10,13-14,17,20,32,40H,6-9,11-12H2,1H3,(H,31,35)(H,34,36)/t17-,20+/m1/s1.
What are the key properties of [(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone?
[(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone has a molecular weight of 583.58 g/mol, XLogP of 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 166522263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).