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

C21H17ClF3N5O2 — CID 118064060

IUPACN-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESO=C(Nc1cnc(Cl)cc1C(O)C1CC1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C21H17ClF3N5O2/c22-16-8-14(19(31)11-1-2-11)15(10-27-16)29-20(32)12-5-6-26-18(7-12)30-17-4-3-13(9-28-17)21(23,24)25/h3-11,19,31H,1-2H2,(H,29,32)(H,26,28,30)
InChIKeyHDKVMOCZDZKJMF-UHFFFAOYSA-N
MW463.85 g/mol
LogP4.98
Rot. Bonds6

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

N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (PubChem CID 118064060) has the molecular formula C21H17ClF3N5O2 and a molecular weight of 463.85 g/mol. Its IUPAC name is N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
PubChem CID118064060
Molecular FormulaC21H17ClF3N5O2
Molecular Weight463.85 g/mol
Exact Mass463.10
IUPAC NameN-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESO=C(Nc1cnc(Cl)cc1C(O)C1CC1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C21H17ClF3N5O2/c22-16-8-14(19(31)11-1-2-11)15(10-27-16)29-20(32)12-5-6-26-18(7-12)30-17-4-3-13(9-28-17)21(23,24)25/h3-11,19,31H,1-2H2,(H,29,32)(H,26,28,30)
InChIKeyHDKVMOCZDZKJMF-UHFFFAOYSA-N
XLogP4.98
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.85
LogP ≤ 54.98
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-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The IUPAC name of N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (CID 118064060) is N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is O=C(Nc1cnc(Cl)cc1C(O)C1CC1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The InChIKey is HDKVMOCZDZKJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O2/c22-16-8-14(19(31)11-1-2-11)15(10-27-16)29-20(32)12-5-6-26-18(7-12)30-17-4-3-13(9-28-17)21(23,24)25/h3-11,19,31H,1-2H2,(H,29,32)(H,26,28,30).
What are the key properties of N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide has a molecular weight of 463.85 g/mol, XLogP of 4.98, 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-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 118064060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).