6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C20H18F3N5O3 — CID 118195331

IUPAC6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(NCCCO)c(-c2cncnc2)c1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)31-16-4-2-15(3-5-16)28-19(30)13-8-17(14-9-24-12-25-10-14)18(27-11-13)26-6-1-7-29/h2-5,8-12,29H,1,6-7H2,(H,26,27)(H,28,30)
InChIKeyOCKSTFJUKGSVAS-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.48
Rot. Bonds8

About 6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195331) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118195331
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(NCCCO)c(-c2cncnc2)c1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)31-16-4-2-15(3-5-16)28-19(30)13-8-17(14-9-24-12-25-10-14)18(27-11-13)26-6-1-7-29/h2-5,8-12,29H,1,6-7H2,(H,26,27)(H,28,30)
InChIKeyOCKSTFJUKGSVAS-UHFFFAOYSA-N
XLogP3.48
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195331) is 6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(NCCCO)c(-c2cncnc2)c1.
What is the InChIKey of 6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is OCKSTFJUKGSVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c21-20(22,23)31-16-4-2-15(3-5-16)28-19(30)13-8-17(14-9-24-12-25-10-14)18(27-11-13)26-6-1-7-29/h2-5,8-12,29H,1,6-7H2,(H,26,27)(H,28,30).
What are the key properties of 6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropylamino)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).