N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide

C19H14Cl2F3N5O2 — CID 1486471

IUPACN'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide
SMILESC[C@H](C(=O)c1c[nH]c(C(=O)NNc2cccc(Cl)n2)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H14Cl2F3N5O2/c1-9(16-12(20)6-11(8-26-16)19(22,23)24)17(30)10-5-13(25-7-10)18(31)29-28-15-4-2-3-14(21)27-15/h2-9,25H,1H3,(H,27,28)(H,29,31)/t9-/m0/s1
InChIKeyFUJPHLOFXONZCA-VIFPVBQESA-N
MW472.25 g/mol
LogP4.87
Rot. Bonds6

About N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide

N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 1486471) has the molecular formula C19H14Cl2F3N5O2 and a molecular weight of 472.25 g/mol. Its IUPAC name is N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide
PubChem CID1486471
Molecular FormulaC19H14Cl2F3N5O2
Molecular Weight472.25 g/mol
Exact Mass471.05
IUPAC NameN'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide
SMILESC[C@H](C(=O)c1c[nH]c(C(=O)NNc2cccc(Cl)n2)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H14Cl2F3N5O2/c1-9(16-12(20)6-11(8-26-16)19(22,23)24)17(30)10-5-13(25-7-10)18(31)29-28-15-4-2-3-14(21)27-15/h2-9,25H,1H3,(H,27,28)(H,29,31)/t9-/m0/s1
InChIKeyFUJPHLOFXONZCA-VIFPVBQESA-N
XLogP4.87
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.25
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide (CID 1486471) is N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide is C[C@H](C(=O)c1c[nH]c(C(=O)NNc2cccc(Cl)n2)c1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is FUJPHLOFXONZCA-VIFPVBQESA-N. The full InChI is InChI=1S/C19H14Cl2F3N5O2/c1-9(16-12(20)6-11(8-26-16)19(22,23)24)17(30)10-5-13(25-7-10)18(31)29-28-15-4-2-3-14(21)27-15/h2-9,25H,1H3,(H,27,28)(H,29,31)/t9-/m0/s1.
What are the key properties of N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide?
N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 472.25 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-chloro-2-pyridinyl)-4-[(2S)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanoyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 1486471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).