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

C24H21ClF3N5O2 — CID 118064400

IUPACN-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESO=C(Nc1cnc(Cl)cc1C(O)(C1CC1)C1CC1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C24H21ClF3N5O2/c25-19-10-17(23(35,14-1-2-14)15-3-4-15)18(12-30-19)32-22(34)13-7-8-29-21(9-13)33-20-6-5-16(11-31-20)24(26,27)28/h5-12,14-15,35H,1-4H2,(H,32,34)(H,29,31,33)
InChIKeyHODOCBWBOIJBGR-UHFFFAOYSA-N
MW503.91 g/mol
LogP5.55
Rot. Bonds7

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

N-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (PubChem CID 118064400) has the molecular formula C24H21ClF3N5O2 and a molecular weight of 503.91 g/mol. Its IUPAC name is N-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
PubChem CID118064400
Molecular FormulaC24H21ClF3N5O2
Molecular Weight503.91 g/mol
Exact Mass503.13
IUPAC NameN-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESO=C(Nc1cnc(Cl)cc1C(O)(C1CC1)C1CC1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C24H21ClF3N5O2/c25-19-10-17(23(35,14-1-2-14)15-3-4-15)18(12-30-19)32-22(34)13-7-8-29-21(9-13)33-20-6-5-16(11-31-20)24(26,27)28/h5-12,14-15,35H,1-4H2,(H,32,34)(H,29,31,33)
InChIKeyHODOCBWBOIJBGR-UHFFFAOYSA-N
XLogP5.55
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 55.55
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-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The IUPAC name of N-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (CID 118064400) is N-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is O=C(Nc1cnc(Cl)cc1C(O)(C1CC1)C1CC1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of N-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The InChIKey is HODOCBWBOIJBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c25-19-10-17(23(35,14-1-2-14)15-3-4-15)18(12-30-19)32-22(34)13-7-8-29-21(9-13)33-20-6-5-16(11-31-20)24(26,27)28/h5-12,14-15,35H,1-4H2,(H,32,34)(H,29,31,33).
What are the key properties of N-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
N-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide has a molecular weight of 503.91 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-[dicyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 118064400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).