1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C22H26FN7O2 — CID 123191215

IUPAC1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCOc1cncc(N2CCC(CN)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C22H26FN7O2/c1-32-18-10-17(11-26-12-18)29-8-6-22(14-24,7-9-29)30-13-19(20(25)31)21(28-30)27-16-4-2-15(23)3-5-16/h2-5,10-13H,6-9,14,24H2,1H3,(H2,25,31)(H,27,28)
InChIKeySXFYUPPGZPZXQM-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.22
Rot. Bonds7

About 1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 123191215) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID123191215
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESCOc1cncc(N2CCC(CN)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C22H26FN7O2/c1-32-18-10-17(11-26-12-18)29-8-6-22(14-24,7-9-29)30-13-19(20(25)31)21(28-30)27-16-4-2-15(23)3-5-16/h2-5,10-13H,6-9,14,24H2,1H3,(H2,25,31)(H,27,28)
InChIKeySXFYUPPGZPZXQM-UHFFFAOYSA-N
XLogP2.22
TPSA124.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 123191215) is 1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is COc1cncc(N2CCC(CN)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)c1.
What is the InChIKey of 1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is SXFYUPPGZPZXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-32-18-10-17(11-26-12-18)29-8-6-22(14-24,7-9-29)30-13-19(20(25)31)21(28-30)27-16-4-2-15(23)3-5-16/h2-5,10-13H,6-9,14,24H2,1H3,(H2,25,31)(H,27,28).
What are the key properties of 1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-1-(5-methoxy-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 123191215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).