N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide

C20H20ClF3N4O3 — CID 67510855

IUPACN-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cnc(OCC(F)(F)F)c(Cl)c2)cc(NC(=O)C2CC2)n1
InChIInChI=1S/C20H20ClF3N4O3/c1-10-5-13(7-16(26-10)28-17(29)12-3-4-12)18(30)27-11(2)14-6-15(21)19(25-8-14)31-9-20(22,23)24/h5-8,11-12H,3-4,9H2,1-2H3,(H,27,30)(H,26,28,29)
InChIKeyYPVQREGVYBZPPY-UHFFFAOYSA-N
MW456.85 g/mol
LogP4.22
Rot. Bonds7

About N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide

N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide (PubChem CID 67510855) has the molecular formula C20H20ClF3N4O3 and a molecular weight of 456.85 g/mol. Its IUPAC name is N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide
PubChem CID67510855
Molecular FormulaC20H20ClF3N4O3
Molecular Weight456.85 g/mol
Exact Mass456.12
IUPAC NameN-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cnc(OCC(F)(F)F)c(Cl)c2)cc(NC(=O)C2CC2)n1
InChIInChI=1S/C20H20ClF3N4O3/c1-10-5-13(7-16(26-10)28-17(29)12-3-4-12)18(30)27-11(2)14-6-15(21)19(25-8-14)31-9-20(22,23)24/h5-8,11-12H,3-4,9H2,1-2H3,(H,27,30)(H,26,28,29)
InChIKeyYPVQREGVYBZPPY-UHFFFAOYSA-N
XLogP4.22
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 54.22
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-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide?
The IUPAC name of N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide (CID 67510855) is N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide?
The canonical SMILES for N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide is Cc1cc(C(=O)NC(C)c2cnc(OCC(F)(F)F)c(Cl)c2)cc(NC(=O)C2CC2)n1.
What is the InChIKey of N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide?
The InChIKey is YPVQREGVYBZPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O3/c1-10-5-13(7-16(26-10)28-17(29)12-3-4-12)18(30)27-11(2)14-6-15(21)19(25-8-14)31-9-20(22,23)24/h5-8,11-12H,3-4,9H2,1-2H3,(H,27,30)(H,26,28,29).
What are the key properties of N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide?
N-[1-[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide has a molecular weight of 456.85 g/mol, XLogP of 4.22, 7 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-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-(cyclopropanecarbonylamino)-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 67510855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).