N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide

C23H28F2N4O3 — CID 87426669

IUPACN-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cnc(OCC(F)F)c(C3CC3)c2)cc(NC(=O)C(C)C)n1
InChIInChI=1S/C23H28F2N4O3/c1-12(2)21(30)29-20-9-16(7-13(3)27-20)22(31)28-14(4)17-8-18(15-5-6-15)23(26-10-17)32-11-19(24)25/h7-10,12,14-15,19H,5-6,11H2,1-4H3,(H,28,31)(H,27,29,30)
InChIKeyTYZHXOLVBUOJJM-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.39
Rot. Bonds9

About N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide

N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide (PubChem CID 87426669) has the molecular formula C23H28F2N4O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide
PubChem CID87426669
Molecular FormulaC23H28F2N4O3
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC NameN-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cnc(OCC(F)F)c(C3CC3)c2)cc(NC(=O)C(C)C)n1
InChIInChI=1S/C23H28F2N4O3/c1-12(2)21(30)29-20-9-16(7-13(3)27-20)22(31)28-14(4)17-8-18(15-5-6-15)23(26-10-17)32-11-19(24)25/h7-10,12,14-15,19H,5-6,11H2,1-4H3,(H,28,31)(H,27,29,30)
InChIKeyTYZHXOLVBUOJJM-UHFFFAOYSA-N
XLogP4.39
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide?
The IUPAC name of N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide (CID 87426669) is N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide is Cc1cc(C(=O)NC(C)c2cnc(OCC(F)F)c(C3CC3)c2)cc(NC(=O)C(C)C)n1.
What is the InChIKey of N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide?
The InChIKey is TYZHXOLVBUOJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O3/c1-12(2)21(30)29-20-9-16(7-13(3)27-20)22(31)28-14(4)17-8-18(15-5-6-15)23(26-10-17)32-11-19(24)25/h7-10,12,14-15,19H,5-6,11H2,1-4H3,(H,28,31)(H,27,29,30).
What are the key properties of N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide?
N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-cyclopropyl-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-methyl-6-(2-methylpropanoylamino)pyridine-4-carboxamide is sourced from PubChem (CID 87426669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).