N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide

C25H25F2N5O2 — CID 135349238

IUPACN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)cc1C
InChIInChI=1S/C25H25F2N5O2/c1-3-32-16(2)12-22(30-32)25(33)29-21-13-17(15-28)4-6-23(21)31-10-8-19(9-11-31)34-24-7-5-18(26)14-20(24)27/h4-7,12-14,19H,3,8-11H2,1-2H3,(H,29,33)
InChIKeyHTVWAMIPSYFMHN-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.66
Rot. Bonds6

About N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide

N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 135349238) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID135349238
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)cc1C
InChIInChI=1S/C25H25F2N5O2/c1-3-32-16(2)12-22(30-32)25(33)29-21-13-17(15-28)4-6-23(21)31-10-8-19(9-11-31)34-24-7-5-18(26)14-20(24)27/h4-7,12-14,19H,3,8-11H2,1-2H3,(H,29,33)
InChIKeyHTVWAMIPSYFMHN-UHFFFAOYSA-N
XLogP4.66
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-1-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide (CID 135349238) is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)cc1C.
What is the InChIKey of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is HTVWAMIPSYFMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-3-32-16(2)12-22(30-32)25(33)29-21-13-17(15-28)4-6-23(21)31-10-8-19(9-11-31)34-24-7-5-18(26)14-20(24)27/h4-7,12-14,19H,3,8-11H2,1-2H3,(H,29,33).
What are the key properties of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide?
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]phenyl]-1-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 135349238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).