N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide

C21H26F2N4O3 — CID 167961757

IUPACN-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide
SMILESCCOc1nc(C)ccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1OC(F)F
InChIInChI=1S/C21H26F2N4O3/c1-4-29-20-16(7-5-14(2)24-20)19(28)25-17-8-6-15(13-18(17)30-21(22)23)27-11-9-26(3)10-12-27/h5-8,13,21H,4,9-12H2,1-3H3,(H,25,28)
InChIKeyRYGGGXDPSVPYER-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.39
Rot. Bonds7

About N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide

N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide (PubChem CID 167961757) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide
PubChem CID167961757
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC NameN-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide
SMILESCCOc1nc(C)ccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1OC(F)F
InChIInChI=1S/C21H26F2N4O3/c1-4-29-20-16(7-5-14(2)24-20)19(28)25-17-8-6-15(13-18(17)30-21(22)23)27-11-9-26(3)10-12-27/h5-8,13,21H,4,9-12H2,1-3H3,(H,25,28)
InChIKeyRYGGGXDPSVPYER-UHFFFAOYSA-N
XLogP3.39
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide (CID 167961757) is N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide is CCOc1nc(C)ccc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1OC(F)F.
What is the InChIKey of N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide?
The InChIKey is RYGGGXDPSVPYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-4-29-20-16(7-5-14(2)24-20)19(28)25-17-8-6-15(13-18(17)30-21(22)23)27-11-9-26(3)10-12-27/h5-8,13,21H,4,9-12H2,1-3H3,(H,25,28).
What are the key properties of N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide?
N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide has a molecular weight of 420.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-4-(4-methylpiperazin-1-yl)phenyl]-2-ethoxy-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 167961757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).