N-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide

C24H23FN8O2 — CID 150818561

IUPACN-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C24H23FN8O2/c1-31-15-19(24(30-31)35-2)23(34)29-21-10-17(12-27)13-28-22(21)33-7-5-32(6-8-33)14-18-9-16(11-26)3-4-20(18)25/h3-4,9-10,13,15H,5-8,14H2,1-2H3,(H,29,34)
InChIKeyKJKUDTIUWYEPIP-UHFFFAOYSA-N
MW474.50 g/mol
LogP2.28
Rot. Bonds6

About N-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 150818561) has the molecular formula C24H23FN8O2 and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide
PubChem CID150818561
Molecular FormulaC24H23FN8O2
Molecular Weight474.50 g/mol
Exact Mass474.19
IUPAC NameN-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C24H23FN8O2/c1-31-15-19(24(30-31)35-2)23(34)29-21-10-17(12-27)13-28-22(21)33-7-5-32(6-8-33)14-18-9-16(11-26)3-4-20(18)25/h3-4,9-10,13,15H,5-8,14H2,1-2H3,(H,29,34)
InChIKeyKJKUDTIUWYEPIP-UHFFFAOYSA-N
XLogP2.28
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 150818561) is N-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2cc(C#N)ccc2F)CC1.
What is the InChIKey of N-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
The InChIKey is KJKUDTIUWYEPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O2/c1-31-15-19(24(30-31)35-2)23(34)29-21-10-17(12-27)13-28-22(21)33-7-5-32(6-8-33)14-18-9-16(11-26)3-4-20(18)25/h3-4,9-10,13,15H,5-8,14H2,1-2H3,(H,29,34).
What are the key properties of N-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide?
N-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 474.50 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[4-[(5-cyano-2-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 150818561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).