N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide

C24H21F2N5O3 — CID 135349411

IUPACN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide
SMILESCOc1nccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C24H21F2N5O3/c1-33-24-28-9-6-19(30-24)23(32)29-20-12-15(14-27)2-4-21(20)31-10-7-17(8-11-31)34-22-5-3-16(25)13-18(22)26/h2-6,9,12-13,17H,7-8,10-11H2,1H3,(H,29,32)
InChIKeyBHKRQXCACVFJOS-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.94
Rot. Bonds6

About N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide

N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide (PubChem CID 135349411) has the molecular formula C24H21F2N5O3 and a molecular weight of 465.46 g/mol. Its IUPAC name is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide
PubChem CID135349411
Molecular FormulaC24H21F2N5O3
Molecular Weight465.46 g/mol
Exact Mass465.16
IUPAC NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide
SMILESCOc1nccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C24H21F2N5O3/c1-33-24-28-9-6-19(30-24)23(32)29-20-12-15(14-27)2-4-21(20)31-10-7-17(8-11-31)34-22-5-3-16(25)13-18(22)26/h2-6,9,12-13,17H,7-8,10-11H2,1H3,(H,29,32)
InChIKeyBHKRQXCACVFJOS-UHFFFAOYSA-N
XLogP3.94
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide?
The IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide (CID 135349411) is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide.
What is the SMILES notation for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide?
The canonical SMILES for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide is COc1nccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)n1.
What is the InChIKey of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide?
The InChIKey is BHKRQXCACVFJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O3/c1-33-24-28-9-6-19(30-24)23(32)29-20-12-15(14-27)2-4-21(20)31-10-7-17(8-11-31)34-22-5-3-16(25)13-18(22)26/h2-6,9,12-13,17H,7-8,10-11H2,1H3,(H,29,32).
What are the key properties of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide?
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-2-methoxypyrimidine-4-carboxamide is sourced from PubChem (CID 135349411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).