N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide

C46H53ClF2N10O8S — CID 155124827

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESCc1nnsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCNc2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccnn2C2CCCCO2)C(C)(C)C)cc1
InChIInChI=1S/C46H53ClF2N10O8S/c1-27-39(68-57-56-27)29-10-8-28(9-11-29)23-52-43(63)36-22-32(60)25-58(36)44(64)40(45(2,3)4)55-37(61)26-65-20-18-50-41-34(35-16-17-53-59(35)38-7-5-6-19-66-38)21-30(24-51-41)42(62)54-31-12-14-33(15-13-31)67-46(47,48)49/h8-17,21,24,32,36,38,40,60H,5-7,18-20,22-23,25-26H2,1-4H3,(H,50,51)(H,52,63)(H,54,62)(H,55,61)/t32-,36+,38?,40?/m1/s1
InChIKeyCVHDTUINQANNRM-WBZNPPIQSA-N
MW979.51 g/mol
LogP6.13
Rot. Bonds18

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 155124827) has the molecular formula C46H53ClF2N10O8S and a molecular weight of 979.51 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
PubChem CID155124827
Molecular FormulaC46H53ClF2N10O8S
Molecular Weight979.51 g/mol
Exact Mass978.34
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESCc1nnsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCNc2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccnn2C2CCCCO2)C(C)(C)C)cc1
InChIInChI=1S/C46H53ClF2N10O8S/c1-27-39(68-57-56-27)29-10-8-28(9-11-29)23-52-43(63)36-22-32(60)25-58(36)44(64)40(45(2,3)4)55-37(61)26-65-20-18-50-41-34(35-16-17-53-59(35)38-7-5-6-19-66-38)21-30(24-51-41)42(62)54-31-12-14-33(15-13-31)67-46(47,48)49/h8-17,21,24,32,36,38,40,60H,5-7,18-20,22-23,25-26H2,1-4H3,(H,50,51)(H,52,63)(H,54,62)(H,55,61)/t32-,36+,38?,40?/m1/s1
InChIKeyCVHDTUINQANNRM-WBZNPPIQSA-N
XLogP6.13
TPSA224.05 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.51
LogP ≤ 56.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide (CID 155124827) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is Cc1nnsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCNc2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccnn2C2CCCCO2)C(C)(C)C)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
The InChIKey is CVHDTUINQANNRM-WBZNPPIQSA-N. The full InChI is InChI=1S/C46H53ClF2N10O8S/c1-27-39(68-57-56-27)29-10-8-28(9-11-29)23-52-43(63)36-22-32(60)25-58(36)44(64)40(45(2,3)4)55-37(61)26-65-20-18-50-41-34(35-16-17-53-59(35)38-7-5-6-19-66-38)21-30(24-51-41)42(62)54-31-12-14-33(15-13-31)67-46(47,48)49/h8-17,21,24,32,36,38,40,60H,5-7,18-20,22-23,25-26H2,1-4H3,(H,50,51)(H,52,63)(H,54,62)(H,55,61)/t32-,36+,38?,40?/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 979.51 g/mol, XLogP of 6.13, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methylthiadiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethylamino]-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155124827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).