GAJDGUPTCHLXPX-UHFFFAOYSA-N

C₆₄H₅₉F₄N₁₇O₃S — CID 162575078

About GAJDGUPTCHLXPX-UHFFFAOYSA-N

GAJDGUPTCHLXPX-UHFFFAOYSA-N (PubChem CID 162575078) has the molecular formula C₆₄H₅₉F₄N₁₇O₃S and a molecular weight of 1222.35 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: GAJDGUPTCHLXPX-UHFFFAOYSA-N
• PubChem CID: 162575078
• Molecular Formula: C₆₄H₅₉F₄N₁₇O₃S
• Molecular Weight: 1222.35 g/mol
• Exact Mass: 1221.46
• IUPAC Name: N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)Cn7nc(-c8nc9c(-c%10cc(F)cc(CNS(C)(=O)=O)c%10)nccc9[nH]8)c8cc(-c9cncc(CN%10CCC(F)(F)C%10)c9)ccc87)c6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C64H59F4N17O3S/c1-36(2)17-55(86)75-48-24-44(31-70-32-48)39-5-7-51-49(25-39)58(81-80-51)62-76-52-9-13-73-57(61(52)78-62)42-22-46(66)27-47(23-42)71-14-16-83(3)35-85-54-8-6-40(43-19-38(28-69-30-43)33-84-15-11-64(67,68)34-84)26-50(54)59(82-85)63-77-53-10-12-72-56(60(53)79-63)41-18-37(20-45(65)21-41)29-74-89(4,87)88/h5-10,12-13,18-28,30-32,36,71,74H,11,14-17,29,33-35H2,1-4H3,(H,75,86)(H,76,78)(H,77,79)(H,80,81)
• InChIKey: GAJDGUPTCHLXPX-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 249.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1222.35
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of GAJDGUPTCHLXPX-UHFFFAOYSA-N?

The IUPAC name of GAJDGUPTCHLXPX-UHFFFAOYSA-N (CID 162575078) is N-[5-[3-[4-[3-[2-[[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]indazol-1-yl]methyl-methylamino]ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide.

What is the SMILES notation for GAJDGUPTCHLXPX-UHFFFAOYSA-N?

The canonical SMILES for GAJDGUPTCHLXPX-UHFFFAOYSA-N is CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)Cn7nc(-c8nc9c(-c%10cc(F)cc(CNS(C)(=O)=O)c%10)nccc9[nH]8)c8cc(-c9cncc(CN%10CCC(F)(F)C%10)c9)ccc87)c6)nccc5[nH]4)c3c2)c1.

What is the InChIKey of GAJDGUPTCHLXPX-UHFFFAOYSA-N?

The InChIKey is GAJDGUPTCHLXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H59F4N17O3S/c1-36(2)17-55(86)75-48-24-44(31-70-32-48)39-5-7-51-49(25-39)58(81-80-51)62-76-52-9-13-73-57(61(52)78-62)42-22-46(66)27-47(23-42)71-14-16-83(3)35-85-54-8-6-40(43-19-38(28-69-30-43)33-84-15-11-64(67,68)34-84)26-50(54)59(82-85)63-77-53-10-12-72-56(60(53)79-63)41-18-37(20-45(65)21-41)29-74-89(4,87)88/h5-10,12-13,18-28,30-32,36,71,74H,11,14-17,29,33-35H2,1-4H3,(H,75,86)(H,76,78)(H,77,79)(H,80,81).

What are the key properties of GAJDGUPTCHLXPX-UHFFFAOYSA-N?

GAJDGUPTCHLXPX-UHFFFAOYSA-N has a molecular weight of 1222.35 g/mol, XLogP of 11.40, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for GAJDGUPTCHLXPX-UHFFFAOYSA-N is sourced from PubChem (CID 162575078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162575078 — identifiers, structure, computed properties (public domain)

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