5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole

C30H32F2N4 — CID 168994328

IUPAC5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole
SMILESCc1cc(C2CC2)c(CN2CCC3(C[C@H]2c2ccc(-n4cccn4)cc2)CC(F)(F)C3)c2cc[nH]c12
InChIInChI=1S/C30H32F2N4/c1-20-15-25(21-3-4-21)26(24-9-12-33-28(20)24)17-35-14-10-29(18-30(31,32)19-29)16-27(35)22-5-7-23(8-6-22)36-13-2-11-34-36/h2,5-9,11-13,15,21,27,33H,3-4,10,14,16-19H2,1H3/t27-/m0/s1
InChIKeyBXTCTJBOKYPDRK-MHZLTWQESA-N
MW486.61 g/mol
LogP7.29
Rot. Bonds5

About 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole

5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole (PubChem CID 168994328) has the molecular formula C30H32F2N4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole
PubChem CID168994328
Molecular FormulaC30H32F2N4
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Name5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole
SMILESCc1cc(C2CC2)c(CN2CCC3(C[C@H]2c2ccc(-n4cccn4)cc2)CC(F)(F)C3)c2cc[nH]c12
InChIInChI=1S/C30H32F2N4/c1-20-15-25(21-3-4-21)26(24-9-12-33-28(20)24)17-35-14-10-29(18-30(31,32)19-29)16-27(35)22-5-7-23(8-6-22)36-13-2-11-34-36/h2,5-9,11-13,15,21,27,33H,3-4,10,14,16-19H2,1H3/t27-/m0/s1
InChIKeyBXTCTJBOKYPDRK-MHZLTWQESA-N
XLogP7.29
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole?
The IUPAC name of 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole (CID 168994328) is 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole.
What is the SMILES notation for 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole?
The canonical SMILES for 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole is Cc1cc(C2CC2)c(CN2CCC3(C[C@H]2c2ccc(-n4cccn4)cc2)CC(F)(F)C3)c2cc[nH]c12.
What is the InChIKey of 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole?
The InChIKey is BXTCTJBOKYPDRK-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32F2N4/c1-20-15-25(21-3-4-21)26(24-9-12-33-28(20)24)17-35-14-10-29(18-30(31,32)19-29)16-27(35)22-5-7-23(8-6-22)36-13-2-11-34-36/h2,5-9,11-13,15,21,27,33H,3-4,10,14,16-19H2,1H3/t27-/m0/s1.
What are the key properties of 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole?
5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole has a molecular weight of 486.61 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(6S)-2,2-difluoro-6-(4-pyrazol-1-ylphenyl)-7-azaspiro[3.5]nonan-7-yl]methyl]-7-methyl-1H-indole is sourced from PubChem (CID 168994328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).