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

C21H26F2N6O — CID 139431392

IUPAC6-fluoro-N-[(3S,4S)-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]c3cc(F)c(-c4cnn(C)c4)cc23)[C@@H](F)C1
InChIInChI=1S/C21H26F2N6O/c1-12(2)9-29-5-4-18(17(23)11-29)25-21(30)20-15-6-14(13-8-24-28(3)10-13)16(22)7-19(15)26-27-20/h6-8,10,12,17-18H,4-5,9,11H2,1-3H3,(H,25,30)(H,26,27)/t17-,18-/m0/s1
InChIKeySAPWYUMCEISKOU-ROUUACIJSA-N
MW416.48 g/mol
LogP2.90
Rot. Bonds5

About 6-fluoro-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide

6-fluoro-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide (PubChem CID 139431392) has the molecular formula C21H26F2N6O and a molecular weight of 416.48 g/mol. Its IUPAC name is 6-fluoro-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide
PubChem CID139431392
Molecular FormulaC21H26F2N6O
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name6-fluoro-N-[(3S,4S)-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]c3cc(F)c(-c4cnn(C)c4)cc23)[C@@H](F)C1
InChIInChI=1S/C21H26F2N6O/c1-12(2)9-29-5-4-18(17(23)11-29)25-21(30)20-15-6-14(13-8-24-28(3)10-13)16(22)7-19(15)26-27-20/h6-8,10,12,17-18H,4-5,9,11H2,1-3H3,(H,25,30)(H,26,27)/t17-,18-/m0/s1
InChIKeySAPWYUMCEISKOU-ROUUACIJSA-N
XLogP2.90
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide?
The IUPAC name of 6-fluoro-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide (CID 139431392) is 6-fluoro-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide?
The canonical SMILES for 6-fluoro-N-[(3S,4S)-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]c3cc(F)c(-c4cnn(C)c4)cc23)[C@@H](F)C1.
What is the InChIKey of 6-fluoro-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide?
The InChIKey is SAPWYUMCEISKOU-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26F2N6O/c1-12(2)9-29-5-4-18(17(23)11-29)25-21(30)20-15-6-14(13-8-24-28(3)10-13)16(22)7-19(15)26-27-20/h6-8,10,12,17-18H,4-5,9,11H2,1-3H3,(H,25,30)(H,26,27)/t17-,18-/m0/s1.
What are the key properties of 6-fluoro-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide?
6-fluoro-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(3S,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 139431392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).