[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate

C22H20ClFN8O4 — CID 145059240

IUPAC[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate
SMILESCCOC(=O)O[C@@H](C)n1nnnc1-c1c(-c2ccc(C(=O)Nc3ncccc3Cl)cc2F)cnn1C
InChIInChI=1S/C22H20ClFN8O4/c1-4-35-22(34)36-12(2)32-20(28-29-30-32)18-15(11-26-31(18)3)14-8-7-13(10-17(14)24)21(33)27-19-16(23)6-5-9-25-19/h5-12H,4H2,1-3H3,(H,25,27,33)/t12-/m0/s1
InChIKeyCTMYYDAWPUSERB-LBPRGKRZSA-N
MW514.91 g/mol
LogP3.87
Rot. Bonds7

About [(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate

[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate (PubChem CID 145059240) has the molecular formula C22H20ClFN8O4 and a molecular weight of 514.91 g/mol. Its IUPAC name is [(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate.

Molecular Properties

Compound Name[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate
PubChem CID145059240
Molecular FormulaC22H20ClFN8O4
Molecular Weight514.91 g/mol
Exact Mass514.13
IUPAC Name[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate
SMILESCCOC(=O)O[C@@H](C)n1nnnc1-c1c(-c2ccc(C(=O)Nc3ncccc3Cl)cc2F)cnn1C
InChIInChI=1S/C22H20ClFN8O4/c1-4-35-22(34)36-12(2)32-20(28-29-30-32)18-15(11-26-31(18)3)14-8-7-13(10-17(14)24)21(33)27-19-16(23)6-5-9-25-19/h5-12H,4H2,1-3H3,(H,25,27,33)/t12-/m0/s1
InChIKeyCTMYYDAWPUSERB-LBPRGKRZSA-N
XLogP3.87
TPSA138.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(4-acetamidophenyl)-4-(3-chloro-2-pyridinyl)-3-fluorobenzamide
CID 59673213
N-(3-chloro-2-pyridinyl)-4-(ethylamino)benzamide
CID 103094902
N-(3-chloro-2-pyridinyl)-2,5-dimethylpyrazole-3-carboxamide
CID 103943483
N-(3-chloro-2-pyridinyl)-6-fluoropyridine-3-carboxamide
CID 103943564
N-(1-amino-3-phenylpropan-2-yl)-4-(4-chloro-1-methylpyrazol-5-yl)-3-fluorobenzamide
CID 25050807
ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
N-(3-chloro-2-pyridinyl)-2-(propylamino)pyridine-4-carboxamide
CID 103094851
4-[5-[2-(1-methoxy-2-methylpropyl)tetrazol-5-yl]-1-methylpyrazol-4-yl]-N-(3-methyl-2-pyridinyl)benzamide
CID 144733464
ethyl 2-[(3-acetamidobenzoyl)amino]pyridine-3-carboxylate
CID 110439896
N-[3-fluoro-4-(1-propan-2-yltetrazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 84600348
3-(chloromethyl)-N-(3-chloro-2-pyridinyl)benzamide
CID 103094075
2-chloro-N-(3-chloro-2-pyridinyl)-6-methylpyridine-4-carboxamide
CID 104952774

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate?
The IUPAC name of [(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate (CID 145059240) is [(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate.
What is the SMILES notation for [(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate?
The canonical SMILES for [(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate is CCOC(=O)O[C@@H](C)n1nnnc1-c1c(-c2ccc(C(=O)Nc3ncccc3Cl)cc2F)cnn1C.
What is the InChIKey of [(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate?
The InChIKey is CTMYYDAWPUSERB-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20ClFN8O4/c1-4-35-22(34)36-12(2)32-20(28-29-30-32)18-15(11-26-31(18)3)14-8-7-13(10-17(14)24)21(33)27-19-16(23)6-5-9-25-19/h5-12H,4H2,1-3H3,(H,25,27,33)/t12-/m0/s1.
What are the key properties of [(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate?
[(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate has a molecular weight of 514.91 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-[4-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-fluorophenyl]-1-methylpyrazol-5-yl]tetrazol-1-yl]ethyl] ethyl carbonate is sourced from PubChem (CID 145059240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).