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

C23H22F2N6O3 — CID 147685309

IUPACN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C23H22F2N6O3/c1-30-13-17(23(29-30)33-2)22(32)28-19-9-14(11-26)12-27-21(19)31-7-5-16(6-8-31)34-20-4-3-15(24)10-18(20)25/h3-4,9-10,12-13,16H,5-8H2,1-2H3,(H,28,32)
InChIKeyGPXFCKBVWRCMRZ-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.27
Rot. Bonds6

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

N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 147685309) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID147685309
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC NameN-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C23H22F2N6O3/c1-30-13-17(23(29-30)33-2)22(32)28-19-9-14(11-26)12-27-21(19)31-7-5-16(6-8-31)34-20-4-3-15(24)10-18(20)25/h3-4,9-10,12-13,16H,5-8H2,1-2H3,(H,28,32)
InChIKeyGPXFCKBVWRCMRZ-UHFFFAOYSA-N
XLogP3.27
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 147685309) is N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is GPXFCKBVWRCMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c1-30-13-17(23(29-30)33-2)22(32)28-19-9-14(11-26)12-27-21(19)31-7-5-16(6-8-31)34-20-4-3-15(24)10-18(20)25/h3-4,9-10,12-13,16H,5-8H2,1-2H3,(H,28,32).
What are the key properties of N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 468.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 147685309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).