N-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide

C21H20F6N6O3 — CID 171478232

IUPACN-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide
SMILESC[C@@H](ONC(=O)N1CCN(c2ncc(C(F)(F)F)c3cc[nH]c23)CC1)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N6O3/c1-11(12-8-14(20(22,23)24)18(34)30-9-12)36-31-19(35)33-6-4-32(5-7-33)17-16-13(2-3-28-16)15(10-29-17)21(25,26)27/h2-3,8-11,28H,4-7H2,1H3,(H,30,34)(H,31,35)/t11-/m1/s1
InChIKeyRVXBLDFODPWIII-LLVKDONJSA-N
MW518.42 g/mol
LogP3.81
Rot. Bonds4

About N-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide

N-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide (PubChem CID 171478232) has the molecular formula C21H20F6N6O3 and a molecular weight of 518.42 g/mol. Its IUPAC name is N-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide
PubChem CID171478232
Molecular FormulaC21H20F6N6O3
Molecular Weight518.42 g/mol
Exact Mass518.15
IUPAC NameN-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide
SMILESC[C@@H](ONC(=O)N1CCN(c2ncc(C(F)(F)F)c3cc[nH]c23)CC1)c1c[nH]c(=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N6O3/c1-11(12-8-14(20(22,23)24)18(34)30-9-12)36-31-19(35)33-6-4-32(5-7-33)17-16-13(2-3-28-16)15(10-29-17)21(25,26)27/h2-3,8-11,28H,4-7H2,1H3,(H,30,34)(H,31,35)/t11-/m1/s1
InChIKeyRVXBLDFODPWIII-LLVKDONJSA-N
XLogP3.81
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide (CID 171478232) is N-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide is C[C@@H](ONC(=O)N1CCN(c2ncc(C(F)(F)F)c3cc[nH]c23)CC1)c1c[nH]c(=O)c(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide?
The InChIKey is RVXBLDFODPWIII-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20F6N6O3/c1-11(12-8-14(20(22,23)24)18(34)30-9-12)36-31-19(35)33-6-4-32(5-7-33)17-16-13(2-3-28-16)15(10-29-17)21(25,26)27/h2-3,8-11,28H,4-7H2,1H3,(H,30,34)(H,31,35)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide?
N-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide has a molecular weight of 518.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethoxy]-4-[4-(trifluoromethyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]piperazine-1-carboxamide is sourced from PubChem (CID 171478232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).