[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate

C32H34F2N6O5 — CID 75202653

IUPAC[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCOC(=O)c4cnn(C)c4)CC3)nc2)c1
InChIInChI=1S/C32H34F2N6O5/c1-19-12-25(38-28(13-19)39-27-14-21(29(33)34)10-11-35-27)22-6-9-26(36-15-22)32(2,43)24-7-4-20(5-8-24)30(41)44-18-45-31(42)23-16-37-40(3)17-23/h6,9-17,20,24,29,43H,4-5,7-8,18H2,1-3H3,(H,35,38,39)/t20?,24?,32-/m1/s1
InChIKeyBHISLERBMUYBLI-UAJWRUCOSA-N
MW620.66 g/mol
LogP5.63
Rot. Bonds10

About [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate

[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate (PubChem CID 75202653) has the molecular formula C32H34F2N6O5 and a molecular weight of 620.66 g/mol. Its IUPAC name is [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate
PubChem CID75202653
Molecular FormulaC32H34F2N6O5
Molecular Weight620.66 g/mol
Exact Mass620.26
IUPAC Name[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCOC(=O)c4cnn(C)c4)CC3)nc2)c1
InChIInChI=1S/C32H34F2N6O5/c1-19-12-25(38-28(13-19)39-27-14-21(29(33)34)10-11-35-27)22-6-9-26(36-15-22)32(2,43)24-7-4-20(5-8-24)30(41)44-18-45-31(42)23-16-37-40(3)17-23/h6,9-17,20,24,29,43H,4-5,7-8,18H2,1-3H3,(H,35,38,39)/t20?,24?,32-/m1/s1
InChIKeyBHISLERBMUYBLI-UAJWRUCOSA-N
XLogP5.63
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate (CID 75202653) is [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCOC(=O)c4cnn(C)c4)CC3)nc2)c1.
What is the InChIKey of [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate?
The InChIKey is BHISLERBMUYBLI-UAJWRUCOSA-N. The full InChI is InChI=1S/C32H34F2N6O5/c1-19-12-25(38-28(13-19)39-27-14-21(29(33)34)10-11-35-27)22-6-9-26(36-15-22)32(2,43)24-7-4-20(5-8-24)30(41)44-18-45-31(42)23-16-37-40(3)17-23/h6,9-17,20,24,29,43H,4-5,7-8,18H2,1-3H3,(H,35,38,39)/t20?,24?,32-/m1/s1.
What are the key properties of [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate?
[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate has a molecular weight of 620.66 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 75202653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).