N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

C25H25F2N7O3 — CID 178142815

IUPACN-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)Nc1nc(C2(C#N)CC2)cnc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C25H25F2N7O3/c1-33-13-17(24(32-33)36-2)23(35)31-21-22(29-12-20(30-21)25(14-28)7-8-25)34-9-5-16(6-10-34)37-19-4-3-15(26)11-18(19)27/h3-4,11-13,16H,5-10H2,1-2H3,(H,30,31,35)
InChIKeyVTYKPTPVXJGQIV-UHFFFAOYSA-N
MW509.52 g/mol
LogP3.35
Rot. Bonds7

About N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 178142815) has the molecular formula C25H25F2N7O3 and a molecular weight of 509.52 g/mol. Its IUPAC name is N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID178142815
Molecular FormulaC25H25F2N7O3
Molecular Weight509.52 g/mol
Exact Mass509.20
IUPAC NameN-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)Nc1nc(C2(C#N)CC2)cnc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C25H25F2N7O3/c1-33-13-17(24(32-33)36-2)23(35)31-21-22(29-12-20(30-21)25(14-28)7-8-25)34-9-5-16(6-10-34)37-19-4-3-15(26)11-18(19)27/h3-4,11-13,16H,5-10H2,1-2H3,(H,30,31,35)
InChIKeyVTYKPTPVXJGQIV-UHFFFAOYSA-N
XLogP3.35
TPSA118.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 178142815) is N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)Nc1nc(C2(C#N)CC2)cnc1N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is VTYKPTPVXJGQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O3/c1-33-13-17(24(32-33)36-2)23(35)31-21-22(29-12-20(30-21)25(14-28)7-8-25)34-9-5-16(6-10-34)37-19-4-3-15(26)11-18(19)27/h3-4,11-13,16H,5-10H2,1-2H3,(H,30,31,35).
What are the key properties of N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?
N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 509.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 178142815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).