1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol

C26H30F2N4O2 — CID 70982943

IUPAC1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(CO)CC3)nc2)c1
InChIInChI=1S/C26H30F2N4O2/c1-16-11-21(31-24(12-16)32-23-13-18(25(27)28)9-10-29-23)19-5-8-22(30-14-19)26(2,34)20-6-3-17(15-33)4-7-20/h5,8-14,17,20,25,33-34H,3-4,6-7,15H2,1-2H3,(H,29,31,32)
InChIKeyBQQMEECZDYANIZ-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.53
Rot. Bonds7

About 1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol

1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol (PubChem CID 70982943) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol.

Molecular Properties

Compound Name1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol
PubChem CID70982943
Molecular FormulaC26H30F2N4O2
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol
SMILESCc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(CO)CC3)nc2)c1
InChIInChI=1S/C26H30F2N4O2/c1-16-11-21(31-24(12-16)32-23-13-18(25(27)28)9-10-29-23)19-5-8-22(30-14-19)26(2,34)20-6-3-17(15-33)4-7-20/h5,8-14,17,20,25,33-34H,3-4,6-7,15H2,1-2H3,(H,29,31,32)
InChIKeyBQQMEECZDYANIZ-UHFFFAOYSA-N
XLogP5.53
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol?
The IUPAC name of 1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol (CID 70982943) is 1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol.
What is the SMILES notation for 1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol?
The canonical SMILES for 1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol is Cc1cc(Nc2cc(C(F)F)ccn2)nc(-c2ccc(C(C)(O)C3CCC(CO)CC3)nc2)c1.
What is the InChIKey of 1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol?
The InChIKey is BQQMEECZDYANIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c1-16-11-21(31-24(12-16)32-23-13-18(25(27)28)9-10-29-23)19-5-8-22(30-14-19)26(2,34)20-6-3-17(15-33)4-7-20/h5,8-14,17,20,25,33-34H,3-4,6-7,15H2,1-2H3,(H,29,31,32).
What are the key properties of 1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol?
1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol has a molecular weight of 468.55 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-[4-(hydroxymethyl)cyclohexyl]ethanol is sourced from PubChem (CID 70982943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).