N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide

C48H50FN11O5 — CID 153291484

IUPACN-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
SMILESCc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CCOCCOCCOc1cncc(-c3ccc4c(c3)c3c(n4Cc4cccc(F)c4)CC[C@@H](NC(=O)C(C)C)C3)c1)C(=O)CN2
InChIInChI=1S/C48H50FN11O5/c1-29(2)48(62)56-35-8-12-43-39(22-35)38-21-32(7-11-42(38)60(43)27-31-5-4-6-34(49)19-31)33-20-36(24-50-23-33)65-18-17-64-16-15-63-14-13-59-44(61)26-52-46-47(59)57-41(25-51-46)37-9-10-40(55-30(37)3)45-53-28-54-58-45/h4-7,9-11,19-21,23-25,28-29,35H,8,12-18,22,26-27H2,1-3H3,(H,51,52)(H,56,62)(H,53,54,58)/t35-/m1/s1
InChIKeyKGEZQNFDXUUHRQ-PGUFJCEWSA-N
MW880.00 g/mol
LogP6.34
Rot. Bonds17

About N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide

N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide (PubChem CID 153291484) has the molecular formula C48H50FN11O5 and a molecular weight of 880.00 g/mol. Its IUPAC name is N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
PubChem CID153291484
Molecular FormulaC48H50FN11O5
Molecular Weight880.00 g/mol
Exact Mass879.40
IUPAC NameN-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
SMILESCc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CCOCCOCCOc1cncc(-c3ccc4c(c3)c3c(n4Cc4cccc(F)c4)CC[C@@H](NC(=O)C(C)C)C3)c1)C(=O)CN2
InChIInChI=1S/C48H50FN11O5/c1-29(2)48(62)56-35-8-12-43-39(22-35)38-21-32(7-11-42(38)60(43)27-31-5-4-6-34(49)19-31)33-20-36(24-50-23-33)65-18-17-64-16-15-63-14-13-59-44(61)26-52-46-47(59)57-41(25-51-46)37-9-10-40(55-30(37)3)45-53-28-54-58-45/h4-7,9-11,19-21,23-25,28-29,35H,8,12-18,22,26-27H2,1-3H3,(H,51,52)(H,56,62)(H,53,54,58)/t35-/m1/s1
InChIKeyKGEZQNFDXUUHRQ-PGUFJCEWSA-N
XLogP6.34
TPSA187.19 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.00
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The IUPAC name of N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide (CID 153291484) is N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide is Cc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CCOCCOCCOc1cncc(-c3ccc4c(c3)c3c(n4Cc4cccc(F)c4)CC[C@@H](NC(=O)C(C)C)C3)c1)C(=O)CN2.
What is the InChIKey of N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
The InChIKey is KGEZQNFDXUUHRQ-PGUFJCEWSA-N. The full InChI is InChI=1S/C48H50FN11O5/c1-29(2)48(62)56-35-8-12-43-39(22-35)38-21-32(7-11-42(38)60(43)27-31-5-4-6-34(49)19-31)33-20-36(24-50-23-33)65-18-17-64-16-15-63-14-13-59-44(61)26-52-46-47(59)57-41(25-51-46)37-9-10-40(55-30(37)3)45-53-28-54-58-45/h4-7,9-11,19-21,23-25,28-29,35H,8,12-18,22,26-27H2,1-3H3,(H,51,52)(H,56,62)(H,53,54,58)/t35-/m1/s1.
What are the key properties of N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide?
N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide has a molecular weight of 880.00 g/mol, XLogP of 6.34, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 153291484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).