N-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H29FN4O2 — CID 45488938

IUPACN-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccc(F)cc2)c2c1CCC(N1CCC(CO)CC1)C2
InChIInChI=1S/C22H29FN4O2/c1-26-20-7-6-18(27-10-8-16(14-28)9-11-27)12-19(20)21(25-26)22(29)24-13-15-2-4-17(23)5-3-15/h2-5,16,18,28H,6-14H2,1H3,(H,24,29)
InChIKeyIWSVSSOUIAGZQJ-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.05
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

N-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45488938) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45488938
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccc(F)cc2)c2c1CCC(N1CCC(CO)CC1)C2
InChIInChI=1S/C22H29FN4O2/c1-26-20-7-6-18(27-10-8-16(14-28)9-11-27)12-19(20)21(25-26)22(29)24-13-15-2-4-17(23)5-3-15/h2-5,16,18,28H,6-14H2,1H3,(H,24,29)
InChIKeyIWSVSSOUIAGZQJ-UHFFFAOYSA-N
XLogP2.05
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45488938) is N-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CCC(N1CCC(CO)CC1)C2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is IWSVSSOUIAGZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-26-20-7-6-18(27-10-8-16(14-28)9-11-27)12-19(20)21(25-26)22(29)24-13-15-2-4-17(23)5-3-15/h2-5,16,18,28H,6-14H2,1H3,(H,24,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 400.50 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45488938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).