4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C20H24ClF3N4O — CID 171572450

IUPAC4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2cc(NCCC(F)(F)F)ccn2)CC1
InChIInChI=1S/C20H24ClF3N4O/c1-19(29)5-2-13(3-6-19)28-17-11-18(21)27-12-15(17)16-10-14(4-8-26-16)25-9-7-20(22,23)24/h4,8,10-13,29H,2-3,5-7,9H2,1H3,(H,25,26)(H,27,28)
InChIKeyRYUFFHPAGZHGIU-UHFFFAOYSA-N
MW428.89 g/mol
LogP5.27
Rot. Bonds6

About 4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171572450) has the molecular formula C20H24ClF3N4O and a molecular weight of 428.89 g/mol. Its IUPAC name is 4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID171572450
Molecular FormulaC20H24ClF3N4O
Molecular Weight428.89 g/mol
Exact Mass428.16
IUPAC Name4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2cc(NCCC(F)(F)F)ccn2)CC1
InChIInChI=1S/C20H24ClF3N4O/c1-19(29)5-2-13(3-6-19)28-17-11-18(21)27-12-15(17)16-10-14(4-8-26-16)25-9-7-20(22,23)24/h4,8,10-13,29H,2-3,5-7,9H2,1H3,(H,25,26)(H,27,28)
InChIKeyRYUFFHPAGZHGIU-UHFFFAOYSA-N
XLogP5.27
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.89
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 171572450) is 4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-c2cc(NCCC(F)(F)F)ccn2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is RYUFFHPAGZHGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N4O/c1-19(29)5-2-13(3-6-19)28-17-11-18(21)27-12-15(17)16-10-14(4-8-26-16)25-9-7-20(22,23)24/h4,8,10-13,29H,2-3,5-7,9H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 428.89 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[4-(3,3,3-trifluoropropylamino)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171572450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).