N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

C22H19ClF3N5O2 — CID 118072350

IUPACN-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESCC(O)(c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1)C1CC1
InChIInChI=1S/C22H19ClF3N5O2/c1-21(33,13-2-3-13)15-9-17(23)28-11-16(15)30-20(32)12-6-7-27-19(8-12)31-18-5-4-14(10-29-18)22(24,25)26/h4-11,13,33H,2-3H2,1H3,(H,30,32)(H,27,29,31)
InChIKeyFCJYLJUTOVWRBB-UHFFFAOYSA-N
MW477.87 g/mol
LogP5.16
Rot. Bonds6

About N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (PubChem CID 118072350) has the molecular formula C22H19ClF3N5O2 and a molecular weight of 477.87 g/mol. Its IUPAC name is N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
PubChem CID118072350
Molecular FormulaC22H19ClF3N5O2
Molecular Weight477.87 g/mol
Exact Mass477.12
IUPAC NameN-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESCC(O)(c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1)C1CC1
InChIInChI=1S/C22H19ClF3N5O2/c1-21(33,13-2-3-13)15-9-17(23)28-11-16(15)30-20(32)12-6-7-27-19(8-12)31-18-5-4-14(10-29-18)22(24,25)26/h4-11,13,33H,2-3H2,1H3,(H,30,32)(H,27,29,31)
InChIKeyFCJYLJUTOVWRBB-UHFFFAOYSA-N
XLogP5.16
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The IUPAC name of N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (CID 118072350) is N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is CC(O)(c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1)C1CC1.
What is the InChIKey of N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The InChIKey is FCJYLJUTOVWRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2/c1-21(33,13-2-3-13)15-9-17(23)28-11-16(15)30-20(32)12-6-7-27-19(8-12)31-18-5-4-14(10-29-18)22(24,25)26/h4-11,13,33H,2-3H2,1H3,(H,30,32)(H,27,29,31).
What are the key properties of N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide has a molecular weight of 477.87 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-(1-cyclopropyl-1-hydroxyethyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 118072350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).