N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide

C21H23ClF2N4O3 — CID 87426752

IUPACN-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cnc(OCC(F)F)c(Cl)c2)cc(NC(=O)CC2CC2)n1
InChIInChI=1S/C21H23ClF2N4O3/c1-11-5-14(8-18(26-11)28-19(29)6-13-3-4-13)20(30)27-12(2)15-7-16(22)21(25-9-15)31-10-17(23)24/h5,7-9,12-13,17H,3-4,6,10H2,1-2H3,(H,27,30)(H,26,28,29)
InChIKeyVOWXINKPBSYUEW-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.31
Rot. Bonds9

About N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide

N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide (PubChem CID 87426752) has the molecular formula C21H23ClF2N4O3 and a molecular weight of 452.89 g/mol. Its IUPAC name is N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide
PubChem CID87426752
Molecular FormulaC21H23ClF2N4O3
Molecular Weight452.89 g/mol
Exact Mass452.14
IUPAC NameN-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cnc(OCC(F)F)c(Cl)c2)cc(NC(=O)CC2CC2)n1
InChIInChI=1S/C21H23ClF2N4O3/c1-11-5-14(8-18(26-11)28-19(29)6-13-3-4-13)20(30)27-12(2)15-7-16(22)21(25-9-15)31-10-17(23)24/h5,7-9,12-13,17H,3-4,6,10H2,1-2H3,(H,27,30)(H,26,28,29)
InChIKeyVOWXINKPBSYUEW-UHFFFAOYSA-N
XLogP4.31
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide?
The IUPAC name of N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide (CID 87426752) is N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide?
The canonical SMILES for N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide is Cc1cc(C(=O)NC(C)c2cnc(OCC(F)F)c(Cl)c2)cc(NC(=O)CC2CC2)n1.
What is the InChIKey of N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide?
The InChIKey is VOWXINKPBSYUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N4O3/c1-11-5-14(8-18(26-11)28-19(29)6-13-3-4-13)20(30)27-12(2)15-7-16(22)21(25-9-15)31-10-17(23)24/h5,7-9,12-13,17H,3-4,6,10H2,1-2H3,(H,27,30)(H,26,28,29).
What are the key properties of N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide?
N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide has a molecular weight of 452.89 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-[(2-cyclopropylacetyl)amino]-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 87426752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).