N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C54H63F2IN12O8S2 — CID 135197169

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)nc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCC(C)COc4cc(F)nc(-c5nc(N6C[C@@H](C)CC6(C)C)c(C(=O)NS(=O)(=O)c6cccc(N)n6)cc5I)c4)n3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C54H63F2IN12O8S2/c1-30(2)28-76-34-18-40(60-42(55)20-34)39-17-16-36(49(62-39)68-26-31(3)23-53(68,6)7)51(70)66-79(74,75)47-15-11-13-45(64-47)59-25-33(5)29-77-35-19-41(61-43(56)21-35)48-38(57)22-37(50(65-48)69-27-32(4)24-54(69,8)9)52(71)67-78(72,73)46-14-10-12-44(58)63-46/h10-22,30-33H,23-29H2,1-9H3,(H2,58,63)(H,59,64)(H,66,70)(H,67,71)/t31-,32-,33?/m0/s1
InChIKeySKTFOIBLPFRGBD-KOPQTXDBSA-N
MW1237.21 g/mol
LogP8.50
Rot. Bonds19

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 135197169) has the molecular formula C54H63F2IN12O8S2 and a molecular weight of 1237.21 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID135197169
Molecular FormulaC54H63F2IN12O8S2
Molecular Weight1237.21 g/mol
Exact Mass1236.33
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)nc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCC(C)COc4cc(F)nc(-c5nc(N6C[C@@H](C)CC6(C)C)c(C(=O)NS(=O)(=O)c6cccc(N)n6)cc5I)c4)n3)c(N3C[C@@H](C)CC3(C)C)n2)c1
InChIInChI=1S/C54H63F2IN12O8S2/c1-30(2)28-76-34-18-40(60-42(55)20-34)39-17-16-36(49(62-39)68-26-31(3)23-53(68,6)7)51(70)66-79(74,75)47-15-11-13-45(64-47)59-25-33(5)29-77-35-19-41(61-43(56)21-35)48-38(57)22-37(50(65-48)69-27-32(4)24-54(69,8)9)52(71)67-78(72,73)46-14-10-12-44(58)63-46/h10-22,30-33H,23-29H2,1-9H3,(H2,58,63)(H,59,64)(H,66,70)(H,67,71)/t31-,32-,33?/m0/s1
InChIKeySKTFOIBLPFRGBD-KOPQTXDBSA-N
XLogP8.50
TPSA266.81 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.21
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 135197169) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)nc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCC(C)COc4cc(F)nc(-c5nc(N6C[C@@H](C)CC6(C)C)c(C(=O)NS(=O)(=O)c6cccc(N)n6)cc5I)c4)n3)c(N3C[C@@H](C)CC3(C)C)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is SKTFOIBLPFRGBD-KOPQTXDBSA-N. The full InChI is InChI=1S/C54H63F2IN12O8S2/c1-30(2)28-76-34-18-40(60-42(55)20-34)39-17-16-36(49(62-39)68-26-31(3)23-53(68,6)7)51(70)66-79(74,75)47-15-11-13-45(64-47)59-25-33(5)29-77-35-19-41(61-43(56)21-35)48-38(57)22-37(50(65-48)69-27-32(4)24-54(69,8)9)52(71)67-78(72,73)46-14-10-12-44(58)63-46/h10-22,30-33H,23-29H2,1-9H3,(H2,58,63)(H,59,64)(H,66,70)(H,67,71)/t31-,32-,33?/m0/s1.
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 1237.21 g/mol, XLogP of 8.50, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[6-fluoro-4-[3-[[6-[[6-[6-fluoro-4-(2-methylpropoxy)-2-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]-2-methylpropoxy]-2-pyridinyl]-5-iodo-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 135197169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).