1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone

C33H38F2N6O2 — CID 156828810

IUPAC1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cccc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)cc(F)c5c4C)n(CC4CC4)c23)CC1
InChIInChI=1S/C33H38F2N6O2/c1-19-30(37-41-16-24(12-28(35)31(19)41)33(43)39-17-25(34)14-26(36)18-39)29-13-23-4-3-5-27(32(23)40(29)15-21-6-7-21)22-8-10-38(11-9-22)20(2)42/h3-5,12-13,16,21-22,25-26H,6-11,14-15,17-18,36H2,1-2H3/t25-,26-/m1/s1
InChIKeyKREMBNXLYXOOPX-CLJLJLNGSA-N
MW588.70 g/mol
LogP5.05
Rot. Bonds5

About 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone

1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone (PubChem CID 156828810) has the molecular formula C33H38F2N6O2 and a molecular weight of 588.70 g/mol. Its IUPAC name is 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone
PubChem CID156828810
Molecular FormulaC33H38F2N6O2
Molecular Weight588.70 g/mol
Exact Mass588.30
IUPAC Name1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cccc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)cc(F)c5c4C)n(CC4CC4)c23)CC1
InChIInChI=1S/C33H38F2N6O2/c1-19-30(37-41-16-24(12-28(35)31(19)41)33(43)39-17-25(34)14-26(36)18-39)29-13-23-4-3-5-27(32(23)40(29)15-21-6-7-21)22-8-10-38(11-9-22)20(2)42/h3-5,12-13,16,21-22,25-26H,6-11,14-15,17-18,36H2,1-2H3/t25-,26-/m1/s1
InChIKeyKREMBNXLYXOOPX-CLJLJLNGSA-N
XLogP5.05
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone (CID 156828810) is 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cccc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)cc(F)c5c4C)n(CC4CC4)c23)CC1.
What is the InChIKey of 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone?
The InChIKey is KREMBNXLYXOOPX-CLJLJLNGSA-N. The full InChI is InChI=1S/C33H38F2N6O2/c1-19-30(37-41-16-24(12-28(35)31(19)41)33(43)39-17-25(34)14-26(36)18-39)29-13-23-4-3-5-27(32(23)40(29)15-21-6-7-21)22-8-10-38(11-9-22)20(2)42/h3-5,12-13,16,21-22,25-26H,6-11,14-15,17-18,36H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone?
1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone has a molecular weight of 588.70 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 156828810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).