[(3R,4R)-3-hydroxypiperidin-4-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

C28H30F3N9O3 — CID 166522262

IUPAC[(3R,4R)-3-hydroxypiperidin-4-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]2CCNC[C@@H]2O)CC1
InChIInChI=1S/C28H30F3N9O3/c1-16-12-17(36-24-25-34-14-21(40(25)7-6-33-24)20-13-35-37-23(20)28(29,30)31)2-3-18(16)26(42)38-8-10-39(11-9-38)27(43)19-4-5-32-15-22(19)41/h2-3,6-7,12-14,19,22,32,41H,4-5,8-11,15H2,1H3,(H,33,36)(H,35,37)/t19-,22+/m1/s1
InChIKeyKJGSPRSPDZAKQR-KNQAVFIVSA-N
MW597.60 g/mol
LogP2.45
Rot. Bonds5

About [(3R,4R)-3-hydroxypiperidin-4-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

[(3R,4R)-3-hydroxypiperidin-4-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 166522262) has the molecular formula C28H30F3N9O3 and a molecular weight of 597.60 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxypiperidin-4-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[(3R,4R)-3-hydroxypiperidin-4-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 CID166522262
Molecular FormulaC28H30F3N9O3
Molecular Weight597.60 g/mol
Exact Mass597.24
IUPAC Name[(3R,4R)-3-hydroxypiperidin-4-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]2CCNC[C@@H]2O)CC1
InChIInChI=1S/C28H30F3N9O3/c1-16-12-17(36-24-25-34-14-21(40(25)7-6-33-24)20-13-35-37-23(20)28(29,30)31)2-3-18(16)26(42)38-8-10-39(11-9-38)27(43)19-4-5-32-15-22(19)41/h2-3,6-7,12-14,19,22,32,41H,4-5,8-11,15H2,1H3,(H,33,36)(H,35,37)/t19-,22+/m1/s1
InChIKeyKJGSPRSPDZAKQR-KNQAVFIVSA-N
XLogP2.45
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.60
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxypiperidin-4-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 [(3R,4R)-3-hydroxypiperidin-4-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 166522262) is [(3R,4R)-3-hydroxypiperidin-4-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 [(3R,4R)-3-hydroxypiperidin-4-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 [(3R,4R)-3-hydroxypiperidin-4-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]2CCNC[C@@H]2O)CC1.
What is the InChIKey of [(3R,4R)-3-hydroxypiperidin-4-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 KJGSPRSPDZAKQR-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H30F3N9O3/c1-16-12-17(36-24-25-34-14-21(40(25)7-6-33-24)20-13-35-37-23(20)28(29,30)31)2-3-18(16)26(42)38-8-10-39(11-9-38)27(43)19-4-5-32-15-22(19)41/h2-3,6-7,12-14,19,22,32,41H,4-5,8-11,15H2,1H3,(H,33,36)(H,35,37)/t19-,22+/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxypiperidin-4-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?
[(3R,4R)-3-hydroxypiperidin-4-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 597.60 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxypiperidin-4-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 166522262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).