[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl pyridine-3-carboxylate

C33H33F2N5O5 — CID 75202915

IUPAC[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl pyridine-3-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCOC(=O)c4cccnc4)CC3)nc2)c1
InChIInChI=1S/C33H33F2N5O5/c1-20-14-26(39-29(15-20)40-28-16-22(30(34)35)11-13-37-28)23-7-10-27(38-18-23)33(2,43)25-8-5-21(6-9-25)31(41)44-19-45-32(42)24-4-3-12-36-17-24/h3-4,7,10-18,21,25,30,43H,5-6,8-9,19H2,1-2H3,(H,37,39,40)/t21?,25?,33-/m1/s1
InChIKeyRSMBDSKQYISPSB-PJPKBNQSSA-N
MW617.65 g/mol
LogP6.29
Rot. Bonds10

About [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl pyridine-3-carboxylate

[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl pyridine-3-carboxylate (PubChem CID 75202915) has the molecular formula C33H33F2N5O5 and a molecular weight of 617.65 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 pyridine-3-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 pyridine-3-carboxylate
PubChem CID75202915
Molecular FormulaC33H33F2N5O5
Molecular Weight617.65 g/mol
Exact Mass617.24
IUPAC Name[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl pyridine-3-carboxylate
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCOC(=O)c4cccnc4)CC3)nc2)c1
InChIInChI=1S/C33H33F2N5O5/c1-20-14-26(39-29(15-20)40-28-16-22(30(34)35)11-13-37-28)23-7-10-27(38-18-23)33(2,43)25-8-5-21(6-9-25)31(41)44-19-45-32(42)24-4-3-12-36-17-24/h3-4,7,10-18,21,25,30,43H,5-6,8-9,19H2,1-2H3,(H,37,39,40)/t21?,25?,33-/m1/s1
InChIKeyRSMBDSKQYISPSB-PJPKBNQSSA-N
XLogP6.29
TPSA136.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.65
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl pyridine-3-carboxylate with MolForge

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Related Compounds

4-[1-Hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70675839
4-[1-[5-[6-[[4-(Difluoromethyl)pyridin-2-yl]amino]-4-methylpyridin-2-yl]pyridin-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 70982532
5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70983734
4-[Cyclopropyl-hydroxy-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexane-1-carboxylic acid
CID 71469156
4-[1-[5-[4-Cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 90372742
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
CID 90372935
4-[1-Hydroxy-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]propyl]cyclohexane-1-carboxylic acid
CID 119098901
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]-2-methylcyclohexane-1-carboxylic acid
CID 119098902
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 119099050
Propyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 70982551
2-Methylpropyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 70982709
Pentyl 4-[1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylate
CID 70982747

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 pyridine-3-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 pyridine-3-carboxylate (CID 75202915) is [4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl pyridine-3-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 pyridine-3-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 pyridine-3-carboxylate is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc([C@](C)(O)C3CCC(C(=O)OCOC(=O)c4cccnc4)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 pyridine-3-carboxylate?
The InChIKey is RSMBDSKQYISPSB-PJPKBNQSSA-N. The full InChI is InChI=1S/C33H33F2N5O5/c1-20-14-26(39-29(15-20)40-28-16-22(30(34)35)11-13-37-28)23-7-10-27(38-18-23)33(2,43)25-8-5-21(6-9-25)31(41)44-19-45-32(42)24-4-3-12-36-17-24/h3-4,7,10-18,21,25,30,43H,5-6,8-9,19H2,1-2H3,(H,37,39,40)/t21?,25?,33-/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 pyridine-3-carboxylate?
[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl pyridine-3-carboxylate has a molecular weight of 617.65 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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 pyridine-3-carboxylate is sourced from PubChem (CID 75202915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).