(5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium

C44H36F4N12+2 — CID 164587561

IUPAC(5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium
SMILESCn1cc(-n2ncc3ccc(N[C@H]4CCC(F)(F)c5cc(C#[N+]n6cc(-n7ncc8ccc(N[C@@H]9CCC(F)(F)c%10cc(C#N)ccc%109)cc87)c[n+]6C)ccc54)cc32)cn1
InChIInChI=1S/C44H36F4N12/c1-56-24-33(23-50-56)59-41-17-31(7-5-29(41)21-52-59)54-40-12-14-44(47,48)38-16-28(4-10-36(38)40)20-51-58-26-34(25-57(58)2)60-42-18-32(8-6-30(42)22-53-60)55-39-11-13-43(45,46)37-15-27(19-49)3-9-35(37)39/h3-10,15-18,21-26,39-40,54-55H,11-14H2,1-2H3/q+2/t39-,40+/m1/s1
InChIKeyIFOWUJKHNLSCCU-PVXQIPPMSA-N
MW808.85 g/mol
LogP8.82
Rot. Bonds6

About (5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium

(5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium (PubChem CID 164587561) has the molecular formula C44H36F4N12+2 and a molecular weight of 808.85 g/mol. Its IUPAC name is (5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium.

Molecular Properties

Compound Name(5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium
PubChem CID164587561
Molecular FormulaC44H36F4N12+2
Molecular Weight808.85 g/mol
Exact Mass808.31
IUPAC Name(5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium
SMILESCn1cc(-n2ncc3ccc(N[C@H]4CCC(F)(F)c5cc(C#[N+]n6cc(-n7ncc8ccc(N[C@@H]9CCC(F)(F)c%10cc(C#N)ccc%109)cc87)c[n+]6C)ccc54)cc32)cn1
InChIInChI=1S/C44H36F4N12/c1-56-24-33(23-50-56)59-41-17-31(7-5-29(41)21-52-59)54-40-12-14-44(47,48)38-16-28(4-10-36(38)40)20-51-58-26-34(25-57(58)2)60-42-18-32(8-6-30(42)22-53-60)55-39-11-13-43(45,46)37-15-27(19-49)3-9-35(37)39/h3-10,15-18,21-26,39-40,54-55H,11-14H2,1-2H3/q+2/t39-,40+/m1/s1
InChIKeyIFOWUJKHNLSCCU-PVXQIPPMSA-N
XLogP8.82
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.85
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium 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 (5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium?
The IUPAC name of (5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium (CID 164587561) is (5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium.
What is the SMILES notation for (5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium?
The canonical SMILES for (5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium is Cn1cc(-n2ncc3ccc(N[C@H]4CCC(F)(F)c5cc(C#[N+]n6cc(-n7ncc8ccc(N[C@@H]9CCC(F)(F)c%10cc(C#N)ccc%109)cc87)c[n+]6C)ccc54)cc32)cn1.
What is the InChIKey of (5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium?
The InChIKey is IFOWUJKHNLSCCU-PVXQIPPMSA-N. The full InChI is InChI=1S/C44H36F4N12/c1-56-24-33(23-50-56)59-41-17-31(7-5-29(41)21-52-59)54-40-12-14-44(47,48)38-16-28(4-10-36(38)40)20-51-58-26-34(25-57(58)2)60-42-18-32(8-6-30(42)22-53-60)55-39-11-13-43(45,46)37-15-27(19-49)3-9-35(37)39/h3-10,15-18,21-26,39-40,54-55H,11-14H2,1-2H3/q+2/t39-,40+/m1/s1.
What are the key properties of (5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium?
(5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium has a molecular weight of 808.85 g/mol, XLogP of 8.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[4-[6-[[(1R)-6-cyano-4,4-difluoro-2,3-dihydro-1H-naphthalen-1-yl]amino]indazol-1-yl]-2-methylpyrazol-2-ium-1-yl]-8,8-difluoro-5-[[1-(1-methylpyrazol-4-yl)indazol-6-yl]amino]-6,7-dihydro-5H-naphthalene-2-carbonitrilium is sourced from PubChem (CID 164587561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).