3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

C54H40F6N16O2 — CID 137419659

IUPAC3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cn(C)c3nc(Nc4ncnc5[nH]cc(-c6ccc(CNc7ncc(C(F)(F)F)cc7C(=O)Nc7ccc(F)cc7)cc6)c45)nc(N)c23)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C54H40F6N16O2/c1-27(32-11-16-40(56)41(57)17-32)70-52(78)44-49(66-23-36(19-61)71-44)64-21-29-5-9-31(10-6-29)39-25-76(2)50-42(39)45(62)73-53(75-50)74-48-43-38(24-67-47(43)68-26-69-48)30-7-3-28(4-8-30)20-63-46-37(18-33(22-65-46)54(58,59)60)51(77)72-35-14-12-34(55)13-15-35/h3-18,22-27H,20-21H2,1-2H3,(H,63,65)(H,64,66)(H,70,78)(H,72,77)(H4,62,67,68,69,73,74,75)/t27-/m0/s1
InChIKeyGCNRACWVRZEWIC-MHZLTWQESA-N
MW1059.01 g/mol
LogP10.36
Rot. Bonds15

About 3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide

3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (PubChem CID 137419659) has the molecular formula C54H40F6N16O2 and a molecular weight of 1059.01 g/mol. Its IUPAC name is 3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
PubChem CID137419659
Molecular FormulaC54H40F6N16O2
Molecular Weight1059.01 g/mol
Exact Mass1058.34
IUPAC Name3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cn(C)c3nc(Nc4ncnc5[nH]cc(-c6ccc(CNc7ncc(C(F)(F)F)cc7C(=O)Nc7ccc(F)cc7)cc6)c45)nc(N)c23)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C54H40F6N16O2/c1-27(32-11-16-40(56)41(57)17-32)70-52(78)44-49(66-23-36(19-61)71-44)64-21-29-5-9-31(10-6-29)39-25-76(2)50-42(39)45(62)73-53(75-50)74-48-43-38(24-67-47(43)68-26-69-48)30-7-3-28(4-8-30)20-63-46-37(18-33(22-65-46)54(58,59)60)51(77)72-35-14-12-34(55)13-15-35/h3-18,22-27H,20-21H2,1-2H3,(H,63,65)(H,64,66)(H,70,78)(H,72,77)(H4,62,67,68,69,73,74,75)/t27-/m0/s1
InChIKeyGCNRACWVRZEWIC-MHZLTWQESA-N
XLogP10.36
TPSA255.05 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001059.01
LogP ≤ 510.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide (CID 137419659) is 3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cn(C)c3nc(Nc4ncnc5[nH]cc(-c6ccc(CNc7ncc(C(F)(F)F)cc7C(=O)Nc7ccc(F)cc7)cc6)c45)nc(N)c23)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
The InChIKey is GCNRACWVRZEWIC-MHZLTWQESA-N. The full InChI is InChI=1S/C54H40F6N16O2/c1-27(32-11-16-40(56)41(57)17-32)70-52(78)44-49(66-23-36(19-61)71-44)64-21-29-5-9-31(10-6-29)39-25-76(2)50-42(39)45(62)73-53(75-50)74-48-43-38(24-67-47(43)68-26-69-48)30-7-3-28(4-8-30)20-63-46-37(18-33(22-65-46)54(58,59)60)51(77)72-35-14-12-34(55)13-15-35/h3-18,22-27H,20-21H2,1-2H3,(H,63,65)(H,64,66)(H,70,78)(H,72,77)(H4,62,67,68,69,73,74,75)/t27-/m0/s1.
What are the key properties of 3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide?
3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide has a molecular weight of 1059.01 g/mol, XLogP of 10.36, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-amino-2-[[5-[4-[[[3-[(4-fluorophenyl)carbamoyl]-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methylamino]-6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 137419659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).