methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate

C46H40F6N10O3S2 — CID 89054613

IUPACmethyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC[C@H](Cc2ccc(C(C)(F)F)nc2)NC(F)(F)c2ccc(C[C@H](N)CNc3nc(CO)c(-c4ccc5cnc(F)cc5c4)s3)cn2)sc1-c1ccc2cnc(F)cc2c1
InChIInChI=1S/C46H40F6N10O3S2/c1-45(49,50)35-9-3-25(18-54-35)12-33(22-59-44-61-39(42(64)65-2)41(67-44)27-6-8-29-20-57-38(48)16-31(29)14-27)62-46(51,52)36-10-4-24(17-55-36)11-32(53)21-58-43-60-34(23-63)40(66-43)26-5-7-28-19-56-37(47)15-30(28)13-26/h3-10,13-20,32-33,62-63H,11-12,21-23,53H2,1-2H3,(H,58,60)(H,59,61)/t32-,33-/m0/s1
InChIKeyHNHWUWFUJVCUOY-LQJZCPKCSA-N
MW959.01 g/mol
LogP8.83
Rot. Bonds18

About methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate

methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate (PubChem CID 89054613) has the molecular formula C46H40F6N10O3S2 and a molecular weight of 959.01 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate
PubChem CID89054613
Molecular FormulaC46H40F6N10O3S2
Molecular Weight959.01 g/mol
Exact Mass958.26
IUPAC Namemethyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC[C@H](Cc2ccc(C(C)(F)F)nc2)NC(F)(F)c2ccc(C[C@H](N)CNc3nc(CO)c(-c4ccc5cnc(F)cc5c4)s3)cn2)sc1-c1ccc2cnc(F)cc2c1
InChIInChI=1S/C46H40F6N10O3S2/c1-45(49,50)35-9-3-25(18-54-35)12-33(22-59-44-61-39(42(64)65-2)41(67-44)27-6-8-29-20-57-38(48)16-31(29)14-27)62-46(51,52)36-10-4-24(17-55-36)11-32(53)21-58-43-60-34(23-63)40(66-43)26-5-7-28-19-56-37(47)15-30(28)13-26/h3-10,13-20,32-33,62-63H,11-12,21-23,53H2,1-2H3,(H,58,60)(H,59,61)/t32-,33-/m0/s1
InChIKeyHNHWUWFUJVCUOY-LQJZCPKCSA-N
XLogP8.83
TPSA185.98 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.01
LogP ≤ 58.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate (CID 89054613) is methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC[C@H](Cc2ccc(C(C)(F)F)nc2)NC(F)(F)c2ccc(C[C@H](N)CNc3nc(CO)c(-c4ccc5cnc(F)cc5c4)s3)cn2)sc1-c1ccc2cnc(F)cc2c1.
What is the InChIKey of methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is HNHWUWFUJVCUOY-LQJZCPKCSA-N. The full InChI is InChI=1S/C46H40F6N10O3S2/c1-45(49,50)35-9-3-25(18-54-35)12-33(22-59-44-61-39(42(64)65-2)41(67-44)27-6-8-29-20-57-38(48)16-31(29)14-27)62-46(51,52)36-10-4-24(17-55-36)11-32(53)21-58-43-60-34(23-63)40(66-43)26-5-7-28-19-56-37(47)15-30(28)13-26/h3-10,13-20,32-33,62-63H,11-12,21-23,53H2,1-2H3,(H,58,60)(H,59,61)/t32-,33-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate?
methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 959.01 g/mol, XLogP of 8.83, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[[5-[(2S)-2-amino-3-[[5-(3-fluoroisoquinolin-6-yl)-4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]propyl]-2-pyridinyl]-difluoromethyl]amino]-3-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 89054613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).