(2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

C27H34ClF3N6O — CID 153033804

IUPAC(2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(NC2=NC(Nc3cc(C)c(C4CCCCN4C[C@@H](O)C(F)(F)F)cc3C)=CCCC=C2Cl)n[nH]1
InChIInChI=1S/C27H34ClF3N6O/c1-16-13-21(17(2)12-19(16)22-9-6-7-11-37(22)15-23(38)27(29,30)31)32-24-10-5-4-8-20(28)26(33-24)34-25-14-18(3)35-36-25/h8,10,12-14,22-23,32,38H,4-7,9,11,15H2,1-3H3,(H2,33,34,35,36)/t22?,23-/m1/s1
InChIKeyVEIAQQXBOPAYMG-OZAIVSQSSA-N
MW551.06 g/mol
LogP6.47
Rot. Bonds6

About (2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

(2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 153033804) has the molecular formula C27H34ClF3N6O and a molecular weight of 551.06 g/mol. Its IUPAC name is (2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID153033804
Molecular FormulaC27H34ClF3N6O
Molecular Weight551.06 g/mol
Exact Mass550.24
IUPAC Name(2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(NC2=NC(Nc3cc(C)c(C4CCCCN4C[C@@H](O)C(F)(F)F)cc3C)=CCCC=C2Cl)n[nH]1
InChIInChI=1S/C27H34ClF3N6O/c1-16-13-21(17(2)12-19(16)22-9-6-7-11-37(22)15-23(38)27(29,30)31)32-24-10-5-4-8-20(28)26(33-24)34-25-14-18(3)35-36-25/h8,10,12-14,22-23,32,38H,4-7,9,11,15H2,1-3H3,(H2,33,34,35,36)/t22?,23-/m1/s1
InChIKeyVEIAQQXBOPAYMG-OZAIVSQSSA-N
XLogP6.47
TPSA88.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 153033804) is (2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is Cc1cc(NC2=NC(Nc3cc(C)c(C4CCCCN4C[C@@H](O)C(F)(F)F)cc3C)=CCCC=C2Cl)n[nH]1.
What is the InChIKey of (2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is VEIAQQXBOPAYMG-OZAIVSQSSA-N. The full InChI is InChI=1S/C27H34ClF3N6O/c1-16-13-21(17(2)12-19(16)22-9-6-7-11-37(22)15-23(38)27(29,30)31)32-24-10-5-4-8-20(28)26(33-24)34-25-14-18(3)35-36-25/h8,10,12-14,22-23,32,38H,4-7,9,11,15H2,1-3H3,(H2,33,34,35,36)/t22?,23-/m1/s1.
What are the key properties of (2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 551.06 g/mol, XLogP of 6.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-[4-[[7-chloro-8-[(5-methyl-1H-pyrazol-3-yl)amino]-4,5-dihydroazocin-2-yl]amino]-2,5-dimethylphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 153033804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).