2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid

C24H28F2N4O3 — CID 168994339

IUPAC2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC2(C[C@H]1c1cnn(CC(=O)O)c1)CC(F)(F)C2
InChIInChI=1S/C24H28F2N4O3/c1-15-7-20(33-2)18(17-3-5-27-22(15)17)11-29-6-4-23(13-24(25,26)14-23)8-19(29)16-9-28-30(10-16)12-21(31)32/h3,5,7,9-10,19,27H,4,6,8,11-14H2,1-2H3,(H,31,32)/t19-/m0/s1
InChIKeyPKPKNBUZZZRTBG-IBGZPJMESA-N
MW458.51 g/mol
LogP4.52
Rot. Bonds6

About 2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid

2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid (PubChem CID 168994339) has the molecular formula C24H28F2N4O3 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid
PubChem CID168994339
Molecular FormulaC24H28F2N4O3
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC2(C[C@H]1c1cnn(CC(=O)O)c1)CC(F)(F)C2
InChIInChI=1S/C24H28F2N4O3/c1-15-7-20(33-2)18(17-3-5-27-22(15)17)11-29-6-4-23(13-24(25,26)14-23)8-19(29)16-9-28-30(10-16)12-21(31)32/h3,5,7,9-10,19,27H,4,6,8,11-14H2,1-2H3,(H,31,32)/t19-/m0/s1
InChIKeyPKPKNBUZZZRTBG-IBGZPJMESA-N
XLogP4.52
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid (CID 168994339) is 2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid is COc1cc(C)c2[nH]ccc2c1CN1CCC2(C[C@H]1c1cnn(CC(=O)O)c1)CC(F)(F)C2.
What is the InChIKey of 2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid?
The InChIKey is PKPKNBUZZZRTBG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28F2N4O3/c1-15-7-20(33-2)18(17-3-5-27-22(15)17)11-29-6-4-23(13-24(25,26)14-23)8-19(29)16-9-28-30(10-16)12-21(31)32/h3,5,7,9-10,19,27H,4,6,8,11-14H2,1-2H3,(H,31,32)/t19-/m0/s1.
What are the key properties of 2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid?
2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid has a molecular weight of 458.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6S)-2,2-difluoro-7-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-7-azaspiro[3.5]nonan-6-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 168994339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).