N-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C30H33F3N8O2 — CID 25057533

IUPACN-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCC(O)CC3)ncn2)n1
InChIInChI=1S/C30H33F3N8O2/c1-19-6-7-23(37-29(43)21-4-3-5-22(15-21)30(31,32)33)16-25(19)38-28-14-20(2)39-41(28)27-17-26(35-18-36-27)34-10-13-40-11-8-24(42)9-12-40/h3-7,14-18,24,38,42H,8-13H2,1-2H3,(H,37,43)(H,34,35,36)
InChIKeyYBUQNUFJTPOERN-UHFFFAOYSA-N
MW594.64 g/mol
LogP5.16
Rot. Bonds9

About N-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 25057533) has the molecular formula C30H33F3N8O2 and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID25057533
Molecular FormulaC30H33F3N8O2
Molecular Weight594.64 g/mol
Exact Mass594.27
IUPAC NameN-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCC(O)CC3)ncn2)n1
InChIInChI=1S/C30H33F3N8O2/c1-19-6-7-23(37-29(43)21-4-3-5-22(15-21)30(31,32)33)16-25(19)38-28-14-20(2)39-41(28)27-17-26(35-18-36-27)34-10-13-40-11-8-24(42)9-12-40/h3-7,14-18,24,38,42H,8-13H2,1-2H3,(H,37,43)(H,34,35,36)
InChIKeyYBUQNUFJTPOERN-UHFFFAOYSA-N
XLogP5.16
TPSA120.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.64
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 25057533) is N-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCC(O)CC3)ncn2)n1.
What is the InChIKey of N-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YBUQNUFJTPOERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O2/c1-19-6-7-23(37-29(43)21-4-3-5-22(15-21)30(31,32)33)16-25(19)38-28-14-20(2)39-41(28)27-17-26(35-18-36-27)34-10-13-40-11-8-24(42)9-12-40/h3-7,14-18,24,38,42H,8-13H2,1-2H3,(H,37,43)(H,34,35,36).
What are the key properties of N-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 594.64 g/mol, XLogP of 5.16, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[6-[2-(4-hydroxypiperidin-1-yl)ethylamino]pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25057533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).