N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide

C29H27ClF3N5O2 — CID 58603528

IUPACN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H27ClF3N5O2/c1-18(2)38(27(40)22-7-9-26(36-16-22)29(31,32)33)17-20-4-3-5-21(14-20)24-11-13-35-28(37-24)34-12-10-19-6-8-25(39)23(30)15-19/h3-9,11,13-16,18,39H,10,12,17H2,1-2H3,(H,34,35,37)
InChIKeyQXKQQBJIQRBKTC-UHFFFAOYSA-N
MW570.02 g/mol
LogP6.62
Rot. Bonds9

About N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 58603528) has the molecular formula C29H27ClF3N5O2 and a molecular weight of 570.02 g/mol. Its IUPAC name is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID58603528
Molecular FormulaC29H27ClF3N5O2
Molecular Weight570.02 g/mol
Exact Mass569.18
IUPAC NameN-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC(C)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C29H27ClF3N5O2/c1-18(2)38(27(40)22-7-9-26(36-16-22)29(31,32)33)17-20-4-3-5-21(14-20)24-11-13-35-28(37-24)34-12-10-19-6-8-25(39)23(30)15-19/h3-9,11,13-16,18,39H,10,12,17H2,1-2H3,(H,34,35,37)
InChIKeyQXKQQBJIQRBKTC-UHFFFAOYSA-N
XLogP6.62
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.02
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 58603528) is N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide is CC(C)N(Cc1cccc(-c2ccnc(NCCc3ccc(O)c(Cl)c3)n2)c1)C(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is QXKQQBJIQRBKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N5O2/c1-18(2)38(27(40)22-7-9-26(36-16-22)29(31,32)33)17-20-4-3-5-21(14-20)24-11-13-35-28(37-24)34-12-10-19-6-8-25(39)23(30)15-19/h3-9,11,13-16,18,39H,10,12,17H2,1-2H3,(H,34,35,37).
What are the key properties of N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 570.02 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-propan-2-yl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 58603528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).