(2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide

C35H34ClFN10O3 — CID 118007599

IUPAC(2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide
SMILESCC(=O)N1CCN([C@H]2C[C@@H](c3ccc(F)cc3)[C@@H](C(=O)Nc3ccc4[nH]ncc4c3)N(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2)CC1
InChIInChI=1S/C35H34ClFN10O3/c1-22(48)44-12-14-45(15-13-44)29-18-30(23-2-6-27(37)7-3-23)34(35(50)40-28-8-9-31-25(17-28)19-38-41-31)46(20-29)33(49)11-4-24-16-26(36)5-10-32(24)47-21-39-42-43-47/h2-11,16-17,19,21,29-30,34H,12-15,18,20H2,1H3,(H,38,41)(H,40,50)/b11-4+/t29-,30-,34-/m0/s1
InChIKeyXFPFXRNKNZAIGU-HGNFSURQSA-N
MW697.18 g/mol
LogP3.90
Rot. Bonds7

About (2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide

(2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide (PubChem CID 118007599) has the molecular formula C35H34ClFN10O3 and a molecular weight of 697.18 g/mol. Its IUPAC name is (2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide
PubChem CID118007599
Molecular FormulaC35H34ClFN10O3
Molecular Weight697.18 g/mol
Exact Mass696.25
IUPAC Name(2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide
SMILESCC(=O)N1CCN([C@H]2C[C@@H](c3ccc(F)cc3)[C@@H](C(=O)Nc3ccc4[nH]ncc4c3)N(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2)CC1
InChIInChI=1S/C35H34ClFN10O3/c1-22(48)44-12-14-45(15-13-44)29-18-30(23-2-6-27(37)7-3-23)34(35(50)40-28-8-9-31-25(17-28)19-38-41-31)46(20-29)33(49)11-4-24-16-26(36)5-10-32(24)47-21-39-42-43-47/h2-11,16-17,19,21,29-30,34H,12-15,18,20H2,1H3,(H,38,41)(H,40,50)/b11-4+/t29-,30-,34-/m0/s1
InChIKeyXFPFXRNKNZAIGU-HGNFSURQSA-N
XLogP3.90
TPSA145.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.18
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide?
The IUPAC name of (2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide (CID 118007599) is (2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide.
What is the SMILES notation for (2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide?
The canonical SMILES for (2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide is CC(=O)N1CCN([C@H]2C[C@@H](c3ccc(F)cc3)[C@@H](C(=O)Nc3ccc4[nH]ncc4c3)N(C(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)C2)CC1.
What is the InChIKey of (2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide?
The InChIKey is XFPFXRNKNZAIGU-HGNFSURQSA-N. The full InChI is InChI=1S/C35H34ClFN10O3/c1-22(48)44-12-14-45(15-13-44)29-18-30(23-2-6-27(37)7-3-23)34(35(50)40-28-8-9-31-25(17-28)19-38-41-31)46(20-29)33(49)11-4-24-16-26(36)5-10-32(24)47-21-39-42-43-47/h2-11,16-17,19,21,29-30,34H,12-15,18,20H2,1H3,(H,38,41)(H,40,50)/b11-4+/t29-,30-,34-/m0/s1.
What are the key properties of (2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide?
(2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide has a molecular weight of 697.18 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-(4-acetylpiperazin-1-yl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(4-fluorophenyl)-N-(1H-indazol-5-yl)piperidine-2-carboxamide is sourced from PubChem (CID 118007599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).