N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide

C42H47F3N14O6 — CID 167222072

IUPACN-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide
SMILESCC1(C)C(=O)c2ccc(-c3cnc(N4CCN5C(=O)N(CCCNC(=O)CNC[C@H]6OC[C@H](Nc7cncc(C(F)(F)F)n7)[C@@H](O)[C@H]6O)C[C@@H]5C4)nc3)nc2N1Cc1cccnc1C#N
InChIInChI=1S/C42H47F3N14O6/c1-41(2)37(63)27-6-7-28(54-38(27)59(41)20-24-5-3-8-49-29(24)13-46)25-14-51-39(52-15-25)56-11-12-58-26(21-56)22-57(40(58)64)10-4-9-50-34(60)19-47-16-31-36(62)35(61)30(23-65-31)53-33-18-48-17-32(55-33)42(43,44)45/h3,5-8,14-15,17-18,26,30-31,35-36,47,61-62H,4,9-12,16,19-23H2,1-2H3,(H,50,60)(H,53,55)/t26-,30-,31+,35+,36-/m0/s1
InChIKeySETWIZQMGCDPFP-MDMJLSCJSA-N
MW900.92 g/mol
LogP1.22
Rot. Bonds14

About N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide

N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide (PubChem CID 167222072) has the molecular formula C42H47F3N14O6 and a molecular weight of 900.92 g/mol. Its IUPAC name is N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide.

Molecular Properties

Compound NameN-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide
PubChem CID167222072
Molecular FormulaC42H47F3N14O6
Molecular Weight900.92 g/mol
Exact Mass900.38
IUPAC NameN-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide
SMILESCC1(C)C(=O)c2ccc(-c3cnc(N4CCN5C(=O)N(CCCNC(=O)CNC[C@H]6OC[C@H](Nc7cncc(C(F)(F)F)n7)[C@@H](O)[C@H]6O)C[C@@H]5C4)nc3)nc2N1Cc1cccnc1C#N
InChIInChI=1S/C42H47F3N14O6/c1-41(2)37(63)27-6-7-28(54-38(27)59(41)20-24-5-3-8-49-29(24)13-46)25-14-51-39(52-15-25)56-11-12-58-26(21-56)22-57(40(58)64)10-4-9-50-34(60)19-47-16-31-36(62)35(61)30(23-65-31)53-33-18-48-17-32(55-33)42(43,44)45/h3,5-8,14-15,17-18,26,30-31,35-36,47,61-62H,4,9-12,16,19-23H2,1-2H3,(H,50,60)(H,53,55)/t26-,30-,31+,35+,36-/m0/s1
InChIKeySETWIZQMGCDPFP-MDMJLSCJSA-N
XLogP1.22
TPSA251.08 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.92
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide?
The IUPAC name of N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide (CID 167222072) is N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide.
What is the SMILES notation for N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide?
The canonical SMILES for N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide is CC1(C)C(=O)c2ccc(-c3cnc(N4CCN5C(=O)N(CCCNC(=O)CNC[C@H]6OC[C@H](Nc7cncc(C(F)(F)F)n7)[C@@H](O)[C@H]6O)C[C@@H]5C4)nc3)nc2N1Cc1cccnc1C#N.
What is the InChIKey of N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide?
The InChIKey is SETWIZQMGCDPFP-MDMJLSCJSA-N. The full InChI is InChI=1S/C42H47F3N14O6/c1-41(2)37(63)27-6-7-28(54-38(27)59(41)20-24-5-3-8-49-29(24)13-46)25-14-51-39(52-15-25)56-11-12-58-26(21-56)22-57(40(58)64)10-4-9-50-34(60)19-47-16-31-36(62)35(61)30(23-65-31)53-33-18-48-17-32(55-33)42(43,44)45/h3,5-8,14-15,17-18,26,30-31,35-36,47,61-62H,4,9-12,16,19-23H2,1-2H3,(H,50,60)(H,53,55)/t26-,30-,31+,35+,36-/m0/s1.
What are the key properties of N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide?
N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide has a molecular weight of 900.92 g/mol, XLogP of 1.22, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8aS)-7-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]propyl]-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetamide is sourced from PubChem (CID 167222072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).