3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide

C18H20F3N7O3 — CID 146381552

IUPAC3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide
SMILESCOCCn1cc(C(=O)Nc2cccc(-c3nncn3[C@@H](C)C(F)(F)F)n2)c(OC)n1
InChIInChI=1S/C18H20F3N7O3/c1-11(18(19,20)21)28-10-22-25-15(28)13-5-4-6-14(23-13)24-16(29)12-9-27(7-8-30-2)26-17(12)31-3/h4-6,9-11H,7-8H2,1-3H3,(H,23,24,29)/t11-/m0/s1
InChIKeyMKFPXXSISGYYFB-NSHDSACASA-N
MW439.40 g/mol
LogP2.57
Rot. Bonds8

About 3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide

3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 146381552) has the molecular formula C18H20F3N7O3 and a molecular weight of 439.40 g/mol. Its IUPAC name is 3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID146381552
Molecular FormulaC18H20F3N7O3
Molecular Weight439.40 g/mol
Exact Mass439.16
IUPAC Name3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide
SMILESCOCCn1cc(C(=O)Nc2cccc(-c3nncn3[C@@H](C)C(F)(F)F)n2)c(OC)n1
InChIInChI=1S/C18H20F3N7O3/c1-11(18(19,20)21)28-10-22-25-15(28)13-5-4-6-14(23-13)24-16(29)12-9-27(7-8-30-2)26-17(12)31-3/h4-6,9-11H,7-8H2,1-3H3,(H,23,24,29)/t11-/m0/s1
InChIKeyMKFPXXSISGYYFB-NSHDSACASA-N
XLogP2.57
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide (CID 146381552) is 3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide is COCCn1cc(C(=O)Nc2cccc(-c3nncn3[C@@H](C)C(F)(F)F)n2)c(OC)n1.
What is the InChIKey of 3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is MKFPXXSISGYYFB-NSHDSACASA-N. The full InChI is InChI=1S/C18H20F3N7O3/c1-11(18(19,20)21)28-10-22-25-15(28)13-5-4-6-14(23-13)24-16(29)12-9-27(7-8-30-2)26-17(12)31-3/h4-6,9-11H,7-8H2,1-3H3,(H,23,24,29)/t11-/m0/s1.
What are the key properties of 3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide?
3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 439.40 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(2-methoxyethyl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 146381552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).