3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide

C55H62Cl2N10O7S — CID 171820655

IUPAC3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(C)(C)CNC(=O)c2ncc(-c3nn(C4CCCCO4)c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cc2C#N)C(C)(C)C)cc1
InChIInChI=1S/C55H62Cl2N10O7S/c1-30(33-12-14-34(15-13-33)49-31(2)62-29-75-49)63-51(70)43-20-37(68)27-66(43)53(72)50(54(4,5)6)64-44(69)22-55(7,8)28-61-52(71)48-35(23-58)19-36(24-60-48)47-39-21-38(74-32(3)46-40(56)25-59-26-41(46)57)16-17-42(39)67(65-47)45-11-9-10-18-73-45/h12-17,19,21,24-26,29-30,32,37,43,45,50,68H,9-11,18,20,22,27-28H2,1-8H3,(H,61,71)(H,63,70)(H,64,69)/t30-,32+,37+,43-,45?,50+/m0/s1
InChIKeyUCIHZMSXMYDBBI-FTGFGVEDSA-N
MW1078.14 g/mol
LogP9.46
Rot. Bonds16

About 3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide

3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide (PubChem CID 171820655) has the molecular formula C55H62Cl2N10O7S and a molecular weight of 1078.14 g/mol. Its IUPAC name is 3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide
PubChem CID171820655
Molecular FormulaC55H62Cl2N10O7S
Molecular Weight1078.14 g/mol
Exact Mass1076.39
IUPAC Name3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(C)(C)CNC(=O)c2ncc(-c3nn(C4CCCCO4)c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cc2C#N)C(C)(C)C)cc1
InChIInChI=1S/C55H62Cl2N10O7S/c1-30(33-12-14-34(15-13-33)49-31(2)62-29-75-49)63-51(70)43-20-37(68)27-66(43)53(72)50(54(4,5)6)64-44(69)22-55(7,8)28-61-52(71)48-35(23-58)19-36(24-60-48)47-39-21-38(74-32(3)46-40(56)25-59-26-41(46)57)16-17-42(39)67(65-47)45-11-9-10-18-73-45/h12-17,19,21,24-26,29-30,32,37,43,45,50,68H,9-11,18,20,22,27-28H2,1-8H3,(H,61,71)(H,63,70)(H,64,69)/t30-,32+,37+,43-,45?,50+/m0/s1
InChIKeyUCIHZMSXMYDBBI-FTGFGVEDSA-N
XLogP9.46
TPSA226.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.14
LogP ≤ 59.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide?
The IUPAC name of 3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide (CID 171820655) is 3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide?
The canonical SMILES for 3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(C)(C)CNC(=O)c2ncc(-c3nn(C4CCCCO4)c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cc2C#N)C(C)(C)C)cc1.
What is the InChIKey of 3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide?
The InChIKey is UCIHZMSXMYDBBI-FTGFGVEDSA-N. The full InChI is InChI=1S/C55H62Cl2N10O7S/c1-30(33-12-14-34(15-13-33)49-31(2)62-29-75-49)63-51(70)43-20-37(68)27-66(43)53(72)50(54(4,5)6)64-44(69)22-55(7,8)28-61-52(71)48-35(23-58)19-36(24-60-48)47-39-21-38(74-32(3)46-40(56)25-59-26-41(46)57)16-17-42(39)67(65-47)45-11-9-10-18-73-45/h12-17,19,21,24-26,29-30,32,37,43,45,50,68H,9-11,18,20,22,27-28H2,1-8H3,(H,61,71)(H,63,70)(H,64,69)/t30-,32+,37+,43-,45?,50+/m0/s1.
What are the key properties of 3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide?
3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide has a molecular weight of 1078.14 g/mol, XLogP of 9.46, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutyl]pyridine-2-carboxamide is sourced from PubChem (CID 171820655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).