(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid

C34H36F7N5O5 — CID 175785848

IUPAC(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc2c(c1)oc1ccc(C(=O)N3CCN(C4CC4)CC3)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H35F4N5O3.C2HF3O2/c1-30(2,33)17-24(28(42)39-31(18-37)9-10-31)38-27(32(34,35)36)19-3-7-22-23-15-20(4-8-25(23)44-26(22)16-19)29(43)41-13-11-40(12-14-41)21-5-6-21;3-2(4,5)1(6)7/h3-4,7-8,15-16,21,24,27,38H,5-6,9-14,17H2,1-2H3,(H,39,42);(H,6,7)/t24-,27-;/m0./s1
InChIKeyKXXZIVPEFKSMHE-GAOQVRBLSA-N
MW727.68 g/mol
LogP6.01
Rot. Bonds9

About (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid

(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 175785848) has the molecular formula C34H36F7N5O5 and a molecular weight of 727.68 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID175785848
Molecular FormulaC34H36F7N5O5
Molecular Weight727.68 g/mol
Exact Mass727.26
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc2c(c1)oc1ccc(C(=O)N3CCN(C4CC4)CC3)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H35F4N5O3.C2HF3O2/c1-30(2,33)17-24(28(42)39-31(18-37)9-10-31)38-27(32(34,35)36)19-3-7-22-23-15-20(4-8-25(23)44-26(22)16-19)29(43)41-13-11-40(12-14-41)21-5-6-21;3-2(4,5)1(6)7/h3-4,7-8,15-16,21,24,27,38H,5-6,9-14,17H2,1-2H3,(H,39,42);(H,6,7)/t24-,27-;/m0./s1
InChIKeyKXXZIVPEFKSMHE-GAOQVRBLSA-N
XLogP6.01
TPSA138.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.68
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid (CID 175785848) is (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid is CC(C)(F)C[C@H](N[C@@H](c1ccc2c(c1)oc1ccc(C(=O)N3CCN(C4CC4)CC3)cc12)C(F)(F)F)C(=O)NC1(C#N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KXXZIVPEFKSMHE-GAOQVRBLSA-N. The full InChI is InChI=1S/C32H35F4N5O3.C2HF3O2/c1-30(2,33)17-24(28(42)39-31(18-37)9-10-31)38-27(32(34,35)36)19-3-7-22-23-15-20(4-8-25(23)44-26(22)16-19)29(43)41-13-11-40(12-14-41)21-5-6-21;3-2(4,5)1(6)7/h3-4,7-8,15-16,21,24,27,38H,5-6,9-14,17H2,1-2H3,(H,39,42);(H,6,7)/t24-,27-;/m0./s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid?
(2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 727.68 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-2-[[(1S)-1-[8-(4-cyclopropylpiperazine-1-carbonyl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175785848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).