(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide

C56H66F2N18O4 — CID 167088874

IUPAC(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@H]4CC(F)(F)CN4C4CCN(CCOc5nn(C)cc5Nc5ncc(C)c(-c6c[nH]c7c(NC(=O)[C@H]8CCCN8[C@H]8CCN(C)C8)cccc67)n5)C4)cccc23)n1
InChIInChI=1S/C56H66F2N18O4/c1-32-23-61-54(65-42-29-72(4)69-52(42)79-6)67-46(32)39-26-60-49-37(39)11-8-13-41(49)64-51(78)45-22-56(57,58)31-76(45)35-16-19-74(28-35)20-21-80-53-43(30-73(5)70-53)66-55-62-24-33(2)47(68-55)38-25-59-48-36(38)10-7-12-40(48)63-50(77)44-14-9-17-75(44)34-15-18-71(3)27-34/h7-8,10-13,23-26,29-30,34-35,44-45,59-60H,9,14-22,27-28,31H2,1-6H3,(H,63,77)(H,64,78)(H,61,65,67)(H,62,66,68)/t34-,35?,44+,45+/m0/s1
InChIKeyUZLDEYWLNBKPPQ-QEIGJWJCSA-N
MW1093.26 g/mol
LogP7.05
Rot. Bonds17

About (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide

(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 167088874) has the molecular formula C56H66F2N18O4 and a molecular weight of 1093.26 g/mol. Its IUPAC name is (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID167088874
Molecular FormulaC56H66F2N18O4
Molecular Weight1093.26 g/mol
Exact Mass1092.55
IUPAC Name(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@H]4CC(F)(F)CN4C4CCN(CCOc5nn(C)cc5Nc5ncc(C)c(-c6c[nH]c7c(NC(=O)[C@H]8CCCN8[C@H]8CCN(C)C8)cccc67)n5)C4)cccc23)n1
InChIInChI=1S/C56H66F2N18O4/c1-32-23-61-54(65-42-29-72(4)69-52(42)79-6)67-46(32)39-26-60-49-37(39)11-8-13-41(49)64-51(78)45-22-56(57,58)31-76(45)35-16-19-74(28-35)20-21-80-53-43(30-73(5)70-53)66-55-62-24-33(2)47(68-55)38-25-59-48-36(38)10-7-12-40(48)63-50(77)44-14-9-17-75(44)34-15-18-71(3)27-34/h7-8,10-13,23-26,29-30,34-35,44-45,59-60H,9,14-22,27-28,31H2,1-6H3,(H,63,77)(H,64,78)(H,61,65,67)(H,62,66,68)/t34-,35?,44+,45+/m0/s1
InChIKeyUZLDEYWLNBKPPQ-QEIGJWJCSA-N
XLogP7.05
TPSA232.46 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001093.26
LogP ≤ 57.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 167088874) is (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@H]4CC(F)(F)CN4C4CCN(CCOc5nn(C)cc5Nc5ncc(C)c(-c6c[nH]c7c(NC(=O)[C@H]8CCCN8[C@H]8CCN(C)C8)cccc67)n5)C4)cccc23)n1.
What is the InChIKey of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is UZLDEYWLNBKPPQ-QEIGJWJCSA-N. The full InChI is InChI=1S/C56H66F2N18O4/c1-32-23-61-54(65-42-29-72(4)69-52(42)79-6)67-46(32)39-26-60-49-37(39)11-8-13-41(49)64-51(78)45-22-56(57,58)31-76(45)35-16-19-74(28-35)20-21-80-53-43(30-73(5)70-53)66-55-62-24-33(2)47(68-55)38-25-59-48-36(38)10-7-12-40(48)63-50(77)44-14-9-17-75(44)34-15-18-71(3)27-34/h7-8,10-13,23-26,29-30,34-35,44-45,59-60H,9,14-22,27-28,31H2,1-6H3,(H,63,77)(H,64,78)(H,61,65,67)(H,62,66,68)/t34-,35?,44+,45+/m0/s1.
What are the key properties of (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide?
(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 1093.26 g/mol, XLogP of 7.05, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[1-[2-[1-methyl-4-[[5-methyl-4-[7-[[(2R)-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carbonyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]amino]pyrazol-3-yl]oxyethyl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167088874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).