N-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

C23H22F3N5O2 — CID 118064418

IUPACN-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESO=C(Nc1cnccc1C1(O)CCCCC1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C23H22F3N5O2/c24-23(25,26)16-4-5-19(29-13-16)31-20-12-15(6-11-28-20)21(32)30-18-14-27-10-7-17(18)22(33)8-2-1-3-9-22/h4-7,10-14,33H,1-3,8-9H2,(H,30,32)(H,28,29,31)
InChIKeyMEDGVUINPYALPI-UHFFFAOYSA-N
MW457.46 g/mol
LogP5.04
Rot. Bonds5

About N-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

N-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (PubChem CID 118064418) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
PubChem CID118064418
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC NameN-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESO=C(Nc1cnccc1C1(O)CCCCC1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C23H22F3N5O2/c24-23(25,26)16-4-5-19(29-13-16)31-20-12-15(6-11-28-20)21(32)30-18-14-27-10-7-17(18)22(33)8-2-1-3-9-22/h4-7,10-14,33H,1-3,8-9H2,(H,30,32)(H,28,29,31)
InChIKeyMEDGVUINPYALPI-UHFFFAOYSA-N
XLogP5.04
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The IUPAC name of N-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (CID 118064418) is N-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is O=C(Nc1cnccc1C1(O)CCCCC1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of N-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The InChIKey is MEDGVUINPYALPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c24-23(25,26)16-4-5-19(29-13-16)31-20-12-15(6-11-28-20)21(32)30-18-14-27-10-7-17(18)22(33)8-2-1-3-9-22/h4-7,10-14,33H,1-3,8-9H2,(H,30,32)(H,28,29,31).
What are the key properties of N-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
N-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide has a molecular weight of 457.46 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-hydroxycyclohexyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 118064418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).