N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

C21H18F5N5O3 — CID 71460109

IUPACN-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCOc1ncc(-c2cccnc2C(F)(F)CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIInChI=1S/C21H18F5N5O3/c1-33-19-29-10-14(11-30-19)15-3-2-7-27-17(15)20(22,23)12-31-18(32)13-4-5-16(28-9-13)34-8-6-21(24,25)26/h2-5,7,9-11H,6,8,12H2,1H3,(H,31,32)
InChIKeyGLCDSOTUGOEINO-UHFFFAOYSA-N
MW483.40 g/mol
LogP3.80
Rot. Bonds9

About N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide

N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (PubChem CID 71460109) has the molecular formula C21H18F5N5O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
PubChem CID71460109
Molecular FormulaC21H18F5N5O3
Molecular Weight483.40 g/mol
Exact Mass483.13
IUPAC NameN-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCOc1ncc(-c2cccnc2C(F)(F)CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIInChI=1S/C21H18F5N5O3/c1-33-19-29-10-14(11-30-19)15-3-2-7-27-17(15)20(22,23)12-31-18(32)13-4-5-16(28-9-13)34-8-6-21(24,25)26/h2-5,7,9-11H,6,8,12H2,1H3,(H,31,32)
InChIKeyGLCDSOTUGOEINO-UHFFFAOYSA-N
XLogP3.80
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (CID 71460109) is N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is COc1ncc(-c2cccnc2C(F)(F)CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1.
What is the InChIKey of N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The InChIKey is GLCDSOTUGOEINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N5O3/c1-33-19-29-10-14(11-30-19)15-3-2-7-27-17(15)20(22,23)12-31-18(32)13-4-5-16(28-9-13)34-8-6-21(24,25)26/h2-5,7,9-11H,6,8,12H2,1H3,(H,31,32).
What are the key properties of N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide has a molecular weight of 483.40 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-2-[3-(2-methoxypyrimidin-5-yl)-2-pyridinyl]ethyl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 71460109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).