N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide

C24H24F3N5O3 — CID 118092928

IUPACN-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
SMILESCc1cc(Nc2nccc(C(F)(F)CF)n2)cc(-c2ccc(C(=O)NCC3COCCO3)nc2)c1
InChIInChI=1S/C24H24F3N5O3/c1-15-8-17(10-18(9-15)31-23-28-5-4-21(32-23)24(26,27)14-25)16-2-3-20(29-11-16)22(33)30-12-19-13-34-6-7-35-19/h2-5,8-11,19H,6-7,12-14H2,1H3,(H,30,33)(H,28,31,32)
InChIKeyQQJAUFOGESIHAP-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.80
Rot. Bonds8

About N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide

N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide (PubChem CID 118092928) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
PubChem CID118092928
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide
SMILESCc1cc(Nc2nccc(C(F)(F)CF)n2)cc(-c2ccc(C(=O)NCC3COCCO3)nc2)c1
InChIInChI=1S/C24H24F3N5O3/c1-15-8-17(10-18(9-15)31-23-28-5-4-21(32-23)24(26,27)14-25)16-2-3-20(29-11-16)22(33)30-12-19-13-34-6-7-35-19/h2-5,8-11,19H,6-7,12-14H2,1H3,(H,30,33)(H,28,31,32)
InChIKeyQQJAUFOGESIHAP-UHFFFAOYSA-N
XLogP3.80
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide (CID 118092928) is N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide is Cc1cc(Nc2nccc(C(F)(F)CF)n2)cc(-c2ccc(C(=O)NCC3COCCO3)nc2)c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide?
The InChIKey is QQJAUFOGESIHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-15-8-17(10-18(9-15)31-23-28-5-4-21(32-23)24(26,27)14-25)16-2-3-20(29-11-16)22(33)30-12-19-13-34-6-7-35-19/h2-5,8-11,19H,6-7,12-14H2,1H3,(H,30,33)(H,28,31,32).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide?
N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide has a molecular weight of 487.48 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-5-[3-methyl-5-[[4-(1,1,2-trifluoroethyl)pyrimidin-2-yl]amino]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 118092928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).