butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide)

C52H52F4N14O6 — CID 135329840

IUPACbutanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide)
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)CF)n2)cc1-n1cnc(C2CC2)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3[C@@H](C)CF)n2)cc1-n1cnc(C2CC2)c1.O=C(O)CCC(=O)O
InChIInChI=1S/2C24H23F2N7O.C4H6O4/c2*1-14-8-18(26)17(9-21(14)32-11-20(27-12-32)16-6-7-16)24(34)30-22-5-3-4-19(29-22)23-31-28-13-33(23)15(2)10-25;5-3(6)1-2-4(7)8/h2*3-5,8-9,11-13,15-16H,6-7,10H2,1-2H3,(H,29,30,34);1-2H2,(H,5,6)(H,7,8)/t15-;;/m0../s1
InChIKeyVTFBWXOUNLUCNF-CKUXDGONSA-N
MW1045.07 g/mol
LogP9.20
Rot. Bonds17

About butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide)

butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide) (PubChem CID 135329840) has the molecular formula C52H52F4N14O6 and a molecular weight of 1045.07 g/mol. Its IUPAC name is butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide).

Molecular Properties

Compound Namebutanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide)
PubChem CID135329840
Molecular FormulaC52H52F4N14O6
Molecular Weight1045.07 g/mol
Exact Mass1044.41
IUPAC Namebutanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide)
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)CF)n2)cc1-n1cnc(C2CC2)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3[C@@H](C)CF)n2)cc1-n1cnc(C2CC2)c1.O=C(O)CCC(=O)O
InChIInChI=1S/2C24H23F2N7O.C4H6O4/c2*1-14-8-18(26)17(9-21(14)32-11-20(27-12-32)16-6-7-16)24(34)30-22-5-3-4-19(29-22)23-31-28-13-33(23)15(2)10-25;5-3(6)1-2-4(7)8/h2*3-5,8-9,11-13,15-16H,6-7,10H2,1-2H3,(H,29,30,34);1-2H2,(H,5,6)(H,7,8)/t15-;;/m0../s1
InChIKeyVTFBWXOUNLUCNF-CKUXDGONSA-N
XLogP9.20
TPSA255.64 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.07
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide)?
The IUPAC name of butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide) (CID 135329840) is butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide).
What is the SMILES notation for butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide)?
The canonical SMILES for butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide) is Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)CF)n2)cc1-n1cnc(C2CC2)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3[C@@H](C)CF)n2)cc1-n1cnc(C2CC2)c1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide)?
The InChIKey is VTFBWXOUNLUCNF-CKUXDGONSA-N. The full InChI is InChI=1S/2C24H23F2N7O.C4H6O4/c2*1-14-8-18(26)17(9-21(14)32-11-20(27-12-32)16-6-7-16)24(34)30-22-5-3-4-19(29-22)23-31-28-13-33(23)15(2)10-25;5-3(6)1-2-4(7)8/h2*3-5,8-9,11-13,15-16H,6-7,10H2,1-2H3,(H,29,30,34);1-2H2,(H,5,6)(H,7,8)/t15-;;/m0../s1.
What are the key properties of butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide)?
butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide) has a molecular weight of 1045.07 g/mol, XLogP of 9.20, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-fluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide) is sourced from PubChem (CID 135329840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).