N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

C39H32Cl2F5N11O5 — CID 134267483

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCNC(c3[nH]nc(-c4cc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cnc4N4CC(O)C4)c3F)C2)c(-c2ccn[nH]2)c1
InChIInChI=1S/C39H32Cl2F5N11O5/c40-38(43,44)61-25-5-1-22(2-6-25)51-36(59)20-13-27(29-9-10-50-53-29)34(48-15-20)56-12-11-47-30(19-56)33-31(42)32(54-55-33)28-14-21(16-49-35(28)57-17-24(58)18-57)37(60)52-23-3-7-26(8-4-23)62-39(41,45)46/h1-10,13-16,24,30,47,58H,11-12,17-19H2,(H,50,53)(H,51,59)(H,52,60)(H,54,55)
InChIKeyMHZUGLKRDWBHMI-UHFFFAOYSA-N
MW900.65 g/mol
LogP6.57
Rot. Bonds13

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 134267483) has the molecular formula C39H32Cl2F5N11O5 and a molecular weight of 900.65 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
PubChem CID134267483
Molecular FormulaC39H32Cl2F5N11O5
Molecular Weight900.65 g/mol
Exact Mass899.19
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCNC(c3[nH]nc(-c4cc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cnc4N4CC(O)C4)c3F)C2)c(-c2ccn[nH]2)c1
InChIInChI=1S/C39H32Cl2F5N11O5/c40-38(43,44)61-25-5-1-22(2-6-25)51-36(59)20-13-27(29-9-10-50-53-29)34(48-15-20)56-12-11-47-30(19-56)33-31(42)32(54-55-33)28-14-21(16-49-35(28)57-17-24(58)18-57)37(60)52-23-3-7-26(8-4-23)62-39(41,45)46/h1-10,13-16,24,30,47,58H,11-12,17-19H2,(H,50,53)(H,51,59)(H,52,60)(H,54,55)
InChIKeyMHZUGLKRDWBHMI-UHFFFAOYSA-N
XLogP6.57
TPSA198.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500900.65
LogP ≤ 56.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 134267483) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCNC(c3[nH]nc(-c4cc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cnc4N4CC(O)C4)c3F)C2)c(-c2ccn[nH]2)c1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
The InChIKey is MHZUGLKRDWBHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32Cl2F5N11O5/c40-38(43,44)61-25-5-1-22(2-6-25)51-36(59)20-13-27(29-9-10-50-53-29)34(48-15-20)56-12-11-47-30(19-56)33-31(42)32(54-55-33)28-14-21(16-49-35(28)57-17-24(58)18-57)37(60)52-23-3-7-26(8-4-23)62-39(41,45)46/h1-10,13-16,24,30,47,58H,11-12,17-19H2,(H,50,53)(H,51,59)(H,52,60)(H,54,55).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 900.65 g/mol, XLogP of 6.57, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[3-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-2-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-4-fluoro-1H-pyrazol-5-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 134267483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).