N-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide

C29H24F4N4O3 — CID 175590715

IUPACN-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide
SMILESCCOc1ncc(C(=O)Nc2ccc(-c3c(-c4cc(F)ccc4F)ccnc3C3CCC(F)(F)CO3)cc2)cn1
InChIInChI=1S/C29H24F4N4O3/c1-2-39-28-35-14-18(15-36-28)27(38)37-20-6-3-17(4-7-20)25-21(22-13-19(30)5-8-23(22)31)10-12-34-26(25)24-9-11-29(32,33)16-40-24/h3-8,10,12-15,24H,2,9,11,16H2,1H3,(H,37,38)
InChIKeyOFDZARCZKBHWDI-UHFFFAOYSA-N
MW552.53 g/mol
LogP6.62
Rot. Bonds7

About N-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide

N-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide (PubChem CID 175590715) has the molecular formula C29H24F4N4O3 and a molecular weight of 552.53 g/mol. Its IUPAC name is N-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide
PubChem CID175590715
Molecular FormulaC29H24F4N4O3
Molecular Weight552.53 g/mol
Exact Mass552.18
IUPAC NameN-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide
SMILESCCOc1ncc(C(=O)Nc2ccc(-c3c(-c4cc(F)ccc4F)ccnc3C3CCC(F)(F)CO3)cc2)cn1
InChIInChI=1S/C29H24F4N4O3/c1-2-39-28-35-14-18(15-36-28)27(38)37-20-6-3-17(4-7-20)25-21(22-13-19(30)5-8-23(22)31)10-12-34-26(25)24-9-11-29(32,33)16-40-24/h3-8,10,12-15,24H,2,9,11,16H2,1H3,(H,37,38)
InChIKeyOFDZARCZKBHWDI-UHFFFAOYSA-N
XLogP6.62
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2R)-5,5-difluorooxan-2-yl]-4-(3-fluoro-2-pyridinyl)-3-pyridinyl]-2-ethoxypyrimidine-5-carboxamide
CID 175896208
N-[4-[4-(2,5-difluorophenyl)-2-[3-(trifluoromethyl)oxan-4-yl]-3-pyridinyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 175590801
N-[4-(2,5-difluorophenyl)-2-[(3S)-2-(trifluoromethyl)oxolan-3-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 170180244
N-[4-(2,5-difluorophenyl)-2-[(3S,4R)-3-methyloxan-4-yl]-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 168743294
2-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]methoxy]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 86760385
N-(3,4-difluorophenyl)-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
CID 109269742
2-[2-(dimethylamino)-2-oxoethoxy]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 91398668
N-(2-ethoxypyrimidin-5-yl)-4-methylbenzamide
CID 122301767
N-(2-ethoxypyrimidin-5-yl)-4-phenylbenzamide
CID 122301792
N-(4-fluorophenyl)-2-[2-[methoxy(methyl)amino]-2-oxoethoxy]pyrimidine-5-carboxamide
CID 90948178
5-N-(2,4-difluorophenyl)-3-N-(4-ethoxyphenyl)pyridine-3,5-dicarboxamide
CID 109108941
4-(2,5-difluorophenyl)-2-(3-fluoropyrrolidin-1-yl)-N-(6-propan-2-yl-3-pyridinyl)pyridine-3-carboxamide
CID 167995134

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide?
The IUPAC name of N-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide (CID 175590715) is N-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide is CCOc1ncc(C(=O)Nc2ccc(-c3c(-c4cc(F)ccc4F)ccnc3C3CCC(F)(F)CO3)cc2)cn1.
What is the InChIKey of N-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide?
The InChIKey is OFDZARCZKBHWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4O3/c1-2-39-28-35-14-18(15-36-28)27(38)37-20-6-3-17(4-7-20)25-21(22-13-19(30)5-8-23(22)31)10-12-34-26(25)24-9-11-29(32,33)16-40-24/h3-8,10,12-15,24H,2,9,11,16H2,1H3,(H,37,38).
What are the key properties of N-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide?
N-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide has a molecular weight of 552.53 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5,5-difluorooxan-2-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]phenyl]-2-ethoxypyrimidine-5-carboxamide is sourced from PubChem (CID 175590715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).