N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide

C21H21F3N6O3 — CID 155585450

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide
SMILESCC1(C)OCC(CNC(=O)c2ccc(Nc3cnn(-c4ccc(C(F)(F)F)cn4)c3)cn2)O1
InChIInChI=1S/C21H21F3N6O3/c1-20(2)32-12-16(33-20)10-27-19(31)17-5-4-14(8-25-17)29-15-9-28-30(11-15)18-6-3-13(7-26-18)21(22,23)24/h3-9,11,16,29H,10,12H2,1-2H3,(H,27,31)
InChIKeyABYVDZCZXKOFSZ-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.31
Rot. Bonds6

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide (PubChem CID 155585450) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide
PubChem CID155585450
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide
SMILESCC1(C)OCC(CNC(=O)c2ccc(Nc3cnn(-c4ccc(C(F)(F)F)cn4)c3)cn2)O1
InChIInChI=1S/C21H21F3N6O3/c1-20(2)32-12-16(33-20)10-27-19(31)17-5-4-14(8-25-17)29-15-9-28-30(11-15)18-6-3-13(7-26-18)21(22,23)24/h3-9,11,16,29H,10,12H2,1-2H3,(H,27,31)
InChIKeyABYVDZCZXKOFSZ-UHFFFAOYSA-N
XLogP3.31
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide (CID 155585450) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide is CC1(C)OCC(CNC(=O)c2ccc(Nc3cnn(-c4ccc(C(F)(F)F)cn4)c3)cn2)O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide?
The InChIKey is ABYVDZCZXKOFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-20(2)32-12-16(33-20)10-27-19(31)17-5-4-14(8-25-17)29-15-9-28-30(11-15)18-6-3-13(7-26-18)21(22,23)24/h3-9,11,16,29H,10,12H2,1-2H3,(H,27,31).
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 155585450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).