(1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C32H36ClF3N5O3+ — CID 123156838

IUPAC(1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC([N@+]2(C(=O)O)CCC[C@H]2C)CC1
InChIInChI=1S/C32H35ClF3N5O3/c1-17-5-4-12-41(17,32(42)43)22-8-6-21(7-9-22)40-19(3)25(16-39-40)20-13-23-24(15-38-30(23)37-14-20)18(2)28-27(44-31(35)36)11-10-26(34)29(28)33/h10-11,13-18,21-22,31H,4-9,12H2,1-3H3,(H-,37,38,42,43)/p+1/t17-,18+,21?,22?,41+/m1/s1
InChIKeyQSFNEHWJOCKSDT-SIQBPXALSA-O
MW631.12 g/mol
LogP8.44
Rot. Bonds7

About (1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 123156838) has the molecular formula C32H36ClF3N5O3+ and a molecular weight of 631.12 g/mol. Its IUPAC name is (1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID123156838
Molecular FormulaC32H36ClF3N5O3+
Molecular Weight631.12 g/mol
Exact Mass630.25
IUPAC Name(1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC([N@+]2(C(=O)O)CCC[C@H]2C)CC1
InChIInChI=1S/C32H35ClF3N5O3/c1-17-5-4-12-41(17,32(42)43)22-8-6-21(7-9-22)40-19(3)25(16-39-40)20-13-23-24(15-38-30(23)37-14-20)18(2)28-27(44-31(35)36)11-10-26(34)29(28)33/h10-11,13-18,21-22,31H,4-9,12H2,1-3H3,(H-,37,38,42,43)/p+1/t17-,18+,21?,22?,41+/m1/s1
InChIKeyQSFNEHWJOCKSDT-SIQBPXALSA-O
XLogP8.44
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.12
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 123156838) is (1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is Cc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CCC([N@+]2(C(=O)O)CCC[C@H]2C)CC1.
What is the InChIKey of (1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is QSFNEHWJOCKSDT-SIQBPXALSA-O. The full InChI is InChI=1S/C32H35ClF3N5O3/c1-17-5-4-12-41(17,32(42)43)22-8-6-21(7-9-22)40-19(3)25(16-39-40)20-13-23-24(15-38-30(23)37-14-20)18(2)28-27(44-31(35)36)11-10-26(34)29(28)33/h10-11,13-18,21-22,31H,4-9,12H2,1-3H3,(H-,37,38,42,43)/p+1/t17-,18+,21?,22?,41+/m1/s1.
What are the key properties of (1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 631.12 g/mol, XLogP of 8.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-[4-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 123156838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).