cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid

C26H27ClF3N5O5S2 — CID 122514612

IUPACcis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid
SMILESCc1c(-c2nc(N[C@@H]3CCC[C@H](N)C3)ncc2Cl)c2ccccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C25H26ClN5O2S.CHF3O3S/c1-16-23(24-21(26)15-28-25(30-24)29-18-9-7-8-17(27)14-18)20-12-5-6-13-22(20)31(16)34(32,33)19-10-3-2-4-11-19;2-1(3,4)8(5,6)7/h2-6,10-13,15,17-18H,7-9,14,27H2,1H3,(H,28,29,30);(H,5,6,7)/t17-,18+;/m0./s1
InChIKeyBZELDSPVSBSRAD-CJRXIRLBSA-N
MW646.11 g/mol
LogP5.37
Rot. Bonds5

About cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid

cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid (PubChem CID 122514612) has the molecular formula C26H27ClF3N5O5S2 and a molecular weight of 646.11 g/mol. Its IUPAC name is cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namecis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid
PubChem CID122514612
Molecular FormulaC26H27ClF3N5O5S2
Molecular Weight646.11 g/mol
Exact Mass645.11
IUPAC Namecis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid
SMILESCc1c(-c2nc(N[C@@H]3CCC[C@H](N)C3)ncc2Cl)c2ccccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C25H26ClN5O2S.CHF3O3S/c1-16-23(24-21(26)15-28-25(30-24)29-18-9-7-8-17(27)14-18)20-12-5-6-13-22(20)31(16)34(32,33)19-10-3-2-4-11-19;2-1(3,4)8(5,6)7/h2-6,10-13,15,17-18H,7-9,14,27H2,1H3,(H,28,29,30);(H,5,6,7)/t17-,18+;/m0./s1
InChIKeyBZELDSPVSBSRAD-CJRXIRLBSA-N
XLogP5.37
TPSA157.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.11
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid?
The IUPAC name of cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid (CID 122514612) is cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid.
What is the SMILES notation for cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid?
The canonical SMILES for cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid is Cc1c(-c2nc(N[C@@H]3CCC[C@H](N)C3)ncc2Cl)c2ccccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid?
The InChIKey is BZELDSPVSBSRAD-CJRXIRLBSA-N. The full InChI is InChI=1S/C25H26ClN5O2S.CHF3O3S/c1-16-23(24-21(26)15-28-25(30-24)29-18-9-7-8-17(27)14-18)20-12-5-6-13-22(20)31(16)34(32,33)19-10-3-2-4-11-19;2-1(3,4)8(5,6)7/h2-6,10-13,15,17-18H,7-9,14,27H2,1H3,(H,28,29,30);(H,5,6,7)/t17-,18+;/m0./s1.
What are the key properties of cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid?
cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid has a molecular weight of 646.11 g/mol, XLogP of 5.37, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-N-[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]cyclohexane-1,3-diamine;trifluoromethanesulfonic acid is sourced from PubChem (CID 122514612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).