N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide

C21H27FN6O — CID 139431384

IUPACN-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
SMILESCC(C)CN1CC[C@@H](NC(=O)c2n[nH]c3ccc(-c4cnn(C)c4)cc23)[C@H](F)C1
InChIInChI=1S/C21H27FN6O/c1-13(2)10-28-7-6-19(17(22)12-28)24-21(29)20-16-8-14(4-5-18(16)25-26-20)15-9-23-27(3)11-15/h4-5,8-9,11,13,17,19H,6-7,10,12H2,1-3H3,(H,24,29)(H,25,26)/t17-,19-/m1/s1
InChIKeyJENHSDWPURONIE-IEBWSBKVSA-N
MW398.49 g/mol
LogP2.76
Rot. Bonds5

About N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide

N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide (PubChem CID 139431384) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
PubChem CID139431384
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC NameN-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
SMILESCC(C)CN1CC[C@@H](NC(=O)c2n[nH]c3ccc(-c4cnn(C)c4)cc23)[C@H](F)C1
InChIInChI=1S/C21H27FN6O/c1-13(2)10-28-7-6-19(17(22)12-28)24-21(29)20-16-8-14(4-5-18(16)25-26-20)15-9-23-27(3)11-15/h4-5,8-9,11,13,17,19H,6-7,10,12H2,1-3H3,(H,24,29)(H,25,26)/t17-,19-/m1/s1
InChIKeyJENHSDWPURONIE-IEBWSBKVSA-N
XLogP2.76
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide?
The IUPAC name of N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide (CID 139431384) is N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide is CC(C)CN1CC[C@@H](NC(=O)c2n[nH]c3ccc(-c4cnn(C)c4)cc23)[C@H](F)C1.
What is the InChIKey of N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide?
The InChIKey is JENHSDWPURONIE-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-13(2)10-28-7-6-19(17(22)12-28)24-21(29)20-16-8-14(4-5-18(16)25-26-20)15-9-23-27(3)11-15/h4-5,8-9,11,13,17,19H,6-7,10,12H2,1-3H3,(H,24,29)(H,25,26)/t17-,19-/m1/s1.
What are the key properties of N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide?
N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 139431384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).