N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H29FN4O2 — CID 45165304

IUPACN-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccccc2F)c2c1CCC(N1CCC(CO)CC1)C2
InChIInChI=1S/C22H29FN4O2/c1-26-20-7-6-17(27-10-8-15(14-28)9-11-27)12-18(20)21(25-26)22(29)24-13-16-4-2-3-5-19(16)23/h2-5,15,17,28H,6-14H2,1H3,(H,24,29)
InChIKeyBDBKIRPONFSYKF-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.05
Rot. Bonds5

About N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide

N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45165304) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45165304
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC NameN-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccccc2F)c2c1CCC(N1CCC(CO)CC1)C2
InChIInChI=1S/C22H29FN4O2/c1-26-20-7-6-17(27-10-8-15(14-28)9-11-27)12-18(20)21(25-26)22(29)24-13-16-4-2-3-5-19(16)23/h2-5,15,17,28H,6-14H2,1H3,(H,24,29)
InChIKeyBDBKIRPONFSYKF-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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Related Compounds

(5R)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(4-propan-2-ylpiperazin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 31018364
N-[(2-fluorophenyl)methyl]-5-(3-hydroxypropylamino)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164628
(5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26220766
(5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26223599
[(5R)-5-(4-benzylpiperidin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26221601
N,1-dimethyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164639
N-[(2-fluorophenyl)methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110899328
[1-methyl-5-(4-phenylpiperidin-1-yl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45163549
N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide
CID 159450912
5-[4-[(2-fluorophenyl)methylamino]-4-oxobutanoyl]-1-methyl-N-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53018144
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56710945
5-(cyclopropylamino)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165291

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45165304) is N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is Cn1nc(C(=O)NCc2ccccc2F)c2c1CCC(N1CCC(CO)CC1)C2.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is BDBKIRPONFSYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-26-20-7-6-17(27-10-8-15(14-28)9-11-27)12-18(20)21(25-26)22(29)24-13-16-4-2-3-5-19(16)23/h2-5,15,17,28H,6-14H2,1H3,(H,24,29).
What are the key properties of N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-[(2-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-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45165304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).