1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one

C28H36FN5O2 — CID 176931731

IUPAC1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(C)c1cc([C@@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2[nH]c(C(=O)N3CCCCC3)cc12
InChIInChI=1S/C28H36FN5O2/c1-19(2)21-16-22(20-8-6-13-33(18-20)25(35)9-15-34-14-7-10-30-34)26(29)27-23(21)17-24(31-27)28(36)32-11-4-3-5-12-32/h7,10,14,16-17,19-20,31H,3-6,8-9,11-13,15,18H2,1-2H3/t20-/m1/s1
InChIKeyXLDJRZLMBXBEKM-HXUWFJFHSA-N
MW493.63 g/mol
LogP5.05
Rot. Bonds6

About 1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 176931731) has the molecular formula C28H36FN5O2 and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID176931731
Molecular FormulaC28H36FN5O2
Molecular Weight493.63 g/mol
Exact Mass493.29
IUPAC Name1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCC(C)c1cc([C@@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2[nH]c(C(=O)N3CCCCC3)cc12
InChIInChI=1S/C28H36FN5O2/c1-19(2)21-16-22(20-8-6-13-33(18-20)25(35)9-15-34-14-7-10-30-34)26(29)27-23(21)17-24(31-27)28(36)32-11-4-3-5-12-32/h7,10,14,16-17,19-20,31H,3-6,8-9,11-13,15,18H2,1-2H3/t20-/m1/s1
InChIKeyXLDJRZLMBXBEKM-HXUWFJFHSA-N
XLogP5.05
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 176931731) is 1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one is CC(C)c1cc([C@@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2[nH]c(C(=O)N3CCCCC3)cc12.
What is the InChIKey of 1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is XLDJRZLMBXBEKM-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H36FN5O2/c1-19(2)21-16-22(20-8-6-13-33(18-20)25(35)9-15-34-14-7-10-30-34)26(29)27-23(21)17-24(31-27)28(36)32-11-4-3-5-12-32/h7,10,14,16-17,19-20,31H,3-6,8-9,11-13,15,18H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 493.63 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[7-fluoro-2-(piperidine-1-carbonyl)-4-propan-2-yl-1H-indol-6-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 176931731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).