ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate

C26H30FN5O5S — CID 67985144

IUPACethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate
SMILESCCC[C@H](NC(=O)N1CC(C(=O)OCC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C26H30FN5O5S/c1-4-6-21(17-11-12-28-24(14-17)38(3,35)36)30-26(34)31-16-18(25(33)37-5-2)13-22-23(31)15-29-32(22)20-9-7-19(27)8-10-20/h7-12,14-15,18,21H,4-6,13,16H2,1-3H3,(H,30,34)/t18?,21-/m0/s1
InChIKeyPVRXGJJWUDQYSR-ZYZRXSCRSA-N
MW543.62 g/mol
LogP3.60
Rot. Bonds8

About ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate

ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate (PubChem CID 67985144) has the molecular formula C26H30FN5O5S and a molecular weight of 543.62 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate
PubChem CID67985144
Molecular FormulaC26H30FN5O5S
Molecular Weight543.62 g/mol
Exact Mass543.20
IUPAC Nameethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate
SMILESCCC[C@H](NC(=O)N1CC(C(=O)OCC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C26H30FN5O5S/c1-4-6-21(17-11-12-28-24(14-17)38(3,35)36)30-26(34)31-16-18(25(33)37-5-2)13-22-23(31)15-29-32(22)20-9-7-19(27)8-10-20/h7-12,14-15,18,21H,4-6,13,16H2,1-3H3,(H,30,34)/t18?,21-/m0/s1
InChIKeyPVRXGJJWUDQYSR-ZYZRXSCRSA-N
XLogP3.60
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate (CID 67985144) is ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate is CCC[C@H](NC(=O)N1CC(C(=O)OCC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate?
The InChIKey is PVRXGJJWUDQYSR-ZYZRXSCRSA-N. The full InChI is InChI=1S/C26H30FN5O5S/c1-4-6-21(17-11-12-28-24(14-17)38(3,35)36)30-26(34)31-16-18(25(33)37-5-2)13-22-23(31)15-29-32(22)20-9-7-19(27)8-10-20/h7-12,14-15,18,21H,4-6,13,16H2,1-3H3,(H,30,34)/t18?,21-/m0/s1.
What are the key properties of ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate?
ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate has a molecular weight of 543.62 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-4-[[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]carbamoyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-6-carboxylate is sourced from PubChem (CID 67985144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).