4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide

C25H26F2N6O4 — CID 150902998

IUPAC4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide
SMILESCOc1ncccc1C(=O)Nc1cnc(C(=O)N(C)C)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C25H26F2N6O4/c1-32(2)25(35)21-29-14-19(30-23(34)17-5-4-10-28-24(17)36-3)22(31-21)33-11-8-16(9-12-33)37-20-7-6-15(26)13-18(20)27/h4-7,10,13-14,16H,8-9,11-12H2,1-3H3,(H,30,34)
InChIKeyLAJVZYBTMHGRQB-UHFFFAOYSA-N
MW512.52 g/mol
LogP3.16
Rot. Bonds7

About 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide

4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide (PubChem CID 150902998) has the molecular formula C25H26F2N6O4 and a molecular weight of 512.52 g/mol. Its IUPAC name is 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide
PubChem CID150902998
Molecular FormulaC25H26F2N6O4
Molecular Weight512.52 g/mol
Exact Mass512.20
IUPAC Name4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide
SMILESCOc1ncccc1C(=O)Nc1cnc(C(=O)N(C)C)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C25H26F2N6O4/c1-32(2)25(35)21-29-14-19(30-23(34)17-5-4-10-28-24(17)36-3)22(31-21)33-11-8-16(9-12-33)37-20-7-6-15(26)13-18(20)27/h4-7,10,13-14,16H,8-9,11-12H2,1-3H3,(H,30,34)
InChIKeyLAJVZYBTMHGRQB-UHFFFAOYSA-N
XLogP3.16
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide?
The IUPAC name of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide (CID 150902998) is 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide?
The canonical SMILES for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide is COc1ncccc1C(=O)Nc1cnc(C(=O)N(C)C)nc1N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide?
The InChIKey is LAJVZYBTMHGRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O4/c1-32(2)25(35)21-29-14-19(30-23(34)17-5-4-10-28-24(17)36-3)22(31-21)33-11-8-16(9-12-33)37-20-7-6-15(26)13-18(20)27/h4-7,10,13-14,16H,8-9,11-12H2,1-3H3,(H,30,34).
What are the key properties of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide?
4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide has a molecular weight of 512.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-[(2-methoxypyridine-3-carbonyl)amino]-N,N-dimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 150902998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).